methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate

C19H14N4O3 — CID 108798676

IUPACmethyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C19H14N4O3/c1-26-19(25)16-10-6-5-9-15(16)18(24)22-17-13(11-20)12-21-23(17)14-7-3-2-4-8-14/h2-10,12H,1H3,(H,22,24)
InChIKeyQQKGCQSXAFSYMM-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate

methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate (PubChem CID 108798676) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate
PubChem CID108798676
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C19H14N4O3/c1-26-19(25)16-10-6-5-9-15(16)18(24)22-17-13(11-20)12-21-23(17)14-7-3-2-4-8-14/h2-10,12H,1H3,(H,22,24)
InChIKeyQQKGCQSXAFSYMM-UHFFFAOYSA-N
XLogP2.78
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyano-1-phenylpyrazol-5-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474111
N-(4-cyano-1-phenylpyrazol-5-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281419
N-(4-cyano-1-phenylpyrazol-5-yl)-1-ethylpyrazole-4-carboxamide
CID 19281155
4-bromo-N-(4-cyano-1-phenylpyrazol-5-yl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480531
N-(4-cyano-1-phenylpyrazol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281708
N-(4-cyano-1-phenylpyrazol-5-yl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447094
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-methylbenzamide
CID 108738088
2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19533516
2-(4-bromo-5-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19535569
5-[(4-tert-butylphenoxy)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19452545
4-[[[2-[(4-cyano-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 47075344
N-(4-cyano-1-phenylpyrazol-5-yl)-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452784

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate (CID 108798676) is methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)Nc1c(C#N)cnn1-c1ccccc1.
What is the InChIKey of methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate?
The InChIKey is QQKGCQSXAFSYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-26-19(25)16-10-6-5-9-15(16)18(24)22-17-13(11-20)12-21-23(17)14-7-3-2-4-8-14/h2-10,12H,1H3,(H,22,24).
What are the key properties of methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate?
methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate has a molecular weight of 346.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 108798676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).