methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate

C18H13N3O2 — CID 58003674

IUPACmethyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H13N3O2/c1-23-18(22)14-7-9-16(10-8-14)21-12-15(11-19)17(20-21)13-5-3-2-4-6-13/h2-10,12H,1H3
InChIKeySZCFHCMQDYADTC-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.20
Rot. Bonds3

About methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate

methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate (PubChem CID 58003674) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
PubChem CID58003674
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namemethyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H13N3O2/c1-23-18(22)14-7-9-16(10-8-14)21-12-15(11-19)17(20-21)13-5-3-2-4-6-13/h2-10,12H,1H3
InChIKeySZCFHCMQDYADTC-UHFFFAOYSA-N
XLogP3.20
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 58003616
1-(3-chlorophenyl)-3-phenylpyrazole-4-carbonitrile
CID 97182239
3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
CID 42624862
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)pyrazole-3-carboxylate
CID 4737915
1-hydroxy-3-phenylpyrazole-4-carbonitrile
CID 10058227
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
methyl 4-[(7-cyano-2-phenyl-5H-imidazo[1,2-b]pyrazol-3-yl)amino]benzoate
CID 67285242
methyl benzoate;hydrate
CID 141218240
4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid
CID 58003636
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
methyl 4-[[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]methyl]benzoate
CID 2381703
N-(4-cyano-1-phenylpyrazol-5-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281419

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate?
The IUPAC name of methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate (CID 58003674) is methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate is COC(=O)c1ccc(-n2cc(C#N)c(-c3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate?
The InChIKey is SZCFHCMQDYADTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-23-18(22)14-7-9-16(10-8-14)21-12-15(11-19)17(20-21)13-5-3-2-4-6-13/h2-10,12H,1H3.
What are the key properties of methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate?
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate has a molecular weight of 303.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate is sourced from PubChem (CID 58003674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).