3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde

C19H12N2O4 — CID 2319222

IUPAC3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1cc2cc(O)ccc2oc1=O
InChIInChI=1S/C19H12N2O4/c22-11-13-10-21(14-4-2-1-3-5-14)20-18(13)16-9-12-8-15(23)6-7-17(12)25-19(16)24/h1-11,23H
InChIKeyPQAPIBDZDMDUOZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.16
Rot. Bonds3

About 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde

3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 2319222) has the molecular formula C19H12N2O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID2319222
Molecular FormulaC19H12N2O4
Molecular Weight332.32 g/mol
Exact Mass332.08
IUPAC Name3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1cc2cc(O)ccc2oc1=O
InChIInChI=1S/C19H12N2O4/c22-11-13-10-21(14-4-2-1-3-5-14)20-18(13)16-9-12-8-15(23)6-7-17(12)25-19(16)24/h1-11,23H
InChIKeyPQAPIBDZDMDUOZ-UHFFFAOYSA-N
XLogP3.16
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
(2-Hydroxy-5-methoxyphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone
CID 2414358
4-methoxy-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417463
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818150
3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 876573
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
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570
3-(3-Oxo-2-benzo[f][1]benzopyranyl)-1-phenyl-4-pyrazolecarboxaldehyde
CID 1356336
3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 977145
3-(2,5-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2512457

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde (CID 2319222) is 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1cc2cc(O)ccc2oc1=O.
What is the InChIKey of 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is PQAPIBDZDMDUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4/c22-11-13-10-21(14-4-2-1-3-5-14)20-18(13)16-9-12-8-15(23)6-7-17(12)25-19(16)24/h1-11,23H.
What are the key properties of 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde?
3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 332.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2319222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).