306937-00-8
3-(TERT-BUTYL)-1-(3-METHYLBENZYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID
Name3-(TERT-BUTYL)-1-(3-METHYLBENZYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID
1Identification
【Name】
3-(TERT-BUTYL)-1-(3-METHYLBENZYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD01571366
【English Synonyms】
【Formula】
C16 H20 N2 O2
【MolWeight】
272.346
【Inchi】
InChI=1S/C16H20N2O2/c1-11-6-5-7-12(8-11)10-18-13(15(19)20)9-14(17-18)16(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)
【InChIKey】
InChIKey=GLRZXTWTYLYWEX-UHFFFAOYSA-N
【SMILES】
Cc1cccc(c1)Cn2c(cc(n2)C(C)(C)C)C(=O)O
【MOL File】
3-(TERT-BUTYL)-1-(3-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-(TERT-BUTYL)-1-(3-METHYLBENZYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID.cml