methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate

C17H14N2O2 — CID 827535

IUPACmethyl 3,4-diphenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C17H14N2O2/c1-21-17(20)16-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19)
InChIKeyQGMIISRPUDVJIW-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.53
Rot. Bonds3

About methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate

methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate (PubChem CID 827535) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-diphenyl-1H-pyrazole-5-carboxylate
PubChem CID827535
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Namemethyl 3,4-diphenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C17H14N2O2/c1-21-17(20)16-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19)
InChIKeyQGMIISRPUDVJIW-UHFFFAOYSA-N
XLogP3.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
5-phenethyl-1H-pyrazole-3-carboxylic Acid
CID 11830866
3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 1H-indazole-3-carboxylate
CID 657476
3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
5-(2,4-Dimethylphenyl)-1H-pyrazole-3-carboxylic acid
CID 4274816
3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 4598704
1H-Pyrazole-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 138628
5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3350092
methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate
CID 5769095
methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 2060300

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate (CID 827535) is methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate?
The InChIKey is QGMIISRPUDVJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-17(20)16-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19).
What are the key properties of methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate?
methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diphenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 827535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).