methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate

C18H16N2O2 — CID 135064485

IUPACmethyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)n[nH]c1Cc1ccccc1
InChIInChI=1S/C18H16N2O2/c1-22-18(21)16-15(12-13-8-4-2-5-9-13)19-20-17(16)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,19,20)
InChIKeyLMBBEDXZVLYFLN-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.45
Rot. Bonds4

About methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate

methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate (PubChem CID 135064485) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
PubChem CID135064485
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Namemethyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)n[nH]c1Cc1ccccc1
InChIInChI=1S/C18H16N2O2/c1-22-18(21)16-15(12-13-8-4-2-5-9-13)19-20-17(16)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,19,20)
InChIKeyLMBBEDXZVLYFLN-UHFFFAOYSA-N
XLogP3.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 2060300
Ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate
CID 868536
methyl 4,5-diphenyl-1H-pyrazole-3-carboxylate
CID 827535
2-(3,5-Dimethyl-1H-pyrazol-4-ylazo)-benzoic acid methyl ester
CID 3744671
Methyl 4-((3,5-dimethyl-1H-pyrazol-4-yl)methyl)benzoate
CID 57926845
3-Pyrazolecarboxylic acid, 4-amino-5-phenyl-, ethyl ester
CID 3053481
benzyl 5-phenyl-1H-pyrazole-3-carboxylate
CID 8171208
methyl 5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 5137983
ethyl 3-(2-phenylphenyl)-1H-pyrazole-5-carboxylate
CID 156015834
ethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propyl-1H-pyrazole-4-carboxylate
CID 172434157
methyl 4-[3-[[amino(phenyl)methylidene]amino]-1H-pyrazol-5-yl]benzoate
CID 172434687

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate (CID 135064485) is methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)n[nH]c1Cc1ccccc1.
What is the InChIKey of methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate?
The InChIKey is LMBBEDXZVLYFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-22-18(21)16-15(12-13-8-4-2-5-9-13)19-20-17(16)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,19,20).
What are the key properties of methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate?
methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-3-phenyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135064485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).