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

C19H11N2O4- — CID 2333871

IUPAC3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
SMILESO=C([O-])c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C19H12N2O4/c22-18(23)15-11-21(13-7-2-1-3-8-13)20-17(15)14-10-12-6-4-5-9-16(12)25-19(14)24/h1-11H,(H,22,23)/p-1
InChIKeyNDBAPMPLOKCROA-UHFFFAOYSA-M
MW331.31 g/mol
LogP2.01
Rot. Bonds3

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

3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2333871) has the molecular formula C19H11N2O4- and a molecular weight of 331.31 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID2333871
Molecular FormulaC19H11N2O4-
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC Name3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
SMILESO=C([O-])c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C19H12N2O4/c22-18(23)15-11-21(13-7-2-1-3-8-13)20-17(15)14-10-12-6-4-5-9-16(12)25-19(14)24/h1-11H,(H,22,23)/p-1
InChIKeyNDBAPMPLOKCROA-UHFFFAOYSA-M
XLogP2.01
TPSA88.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-oxochromen-3-yl)-1-phenylpyrazole-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

N,N-dimethyl-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2140151
3-[4-(morpholine-4-carbonyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 1288593
N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2398116
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 56520937

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate (CID 2333871) is 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate is O=C([O-])c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is NDBAPMPLOKCROA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12N2O4/c22-18(23)15-11-21(13-7-2-1-3-8-13)20-17(15)14-10-12-6-4-5-9-16(12)25-19(14)24/h1-11H,(H,22,23)/p-1.
What are the key properties of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate?
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 331.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2333871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).