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

C19H12N2O3 — CID 818150

IUPAC3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C19H12N2O3/c22-12-14-11-21(15-7-2-1-3-8-15)20-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-12H
InChIKeyRIRMCVUMCVWVMG-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.46
Rot. Bonds3

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

3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 818150) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID818150
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C19H12N2O3/c22-12-14-11-21(15-7-2-1-3-8-15)20-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-12H
InChIKeyRIRMCVUMCVWVMG-UHFFFAOYSA-N
XLogP3.46
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde (CID 818150) is 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is RIRMCVUMCVWVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3/c22-12-14-11-21(15-7-2-1-3-8-15)20-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-12H.
What are the key properties of 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde?
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 316.32 g/mol, XLogP of 3.46, 3 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-carbaldehyde is sourced from PubChem (CID 818150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).