3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile

C19H11N3O2 — CID 876573

IUPAC3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C19H11N3O2/c20-11-14-12-22(15-7-2-1-3-8-15)21-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-10,12H
InChIKeyIDUIJQUMAWSKLT-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.52
Rot. Bonds2

About 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile

3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile (PubChem CID 876573) has the molecular formula C19H11N3O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile
PubChem CID876573
Molecular FormulaC19H11N3O2
Molecular Weight313.32 g/mol
Exact Mass313.09
IUPAC Name3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C19H11N3O2/c20-11-14-12-22(15-7-2-1-3-8-15)21-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-10,12H
InChIKeyIDUIJQUMAWSKLT-UHFFFAOYSA-N
XLogP3.52
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
ST51001558
CID 342056
1-[3-Cyano-4-(2,2-dimethylpropoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 141532555
1-(3-Cyano-4-propan-2-yloxyphenyl)-3-methylpyrazole-4-carboxylic acid
CID 141532562
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818150
1-naphthyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 850681
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 976991
3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 1223218
3-[4-(Morpholine-4-carbonyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 1288593
(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2475487
3-benzyl-2-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2874806
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile (CID 876573) is 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile is N#Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile?
The InChIKey is IDUIJQUMAWSKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O2/c20-11-14-12-22(15-7-2-1-3-8-15)21-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-10,12H.
What are the key properties of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile?
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile has a molecular weight of 313.32 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 876573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).