3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde

C23H14N2O3 — CID 1356336

IUPAC3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C23H14N2O3/c26-14-16-13-25(17-7-2-1-3-8-17)24-22(16)20-12-19-18-9-5-4-6-15(18)10-11-21(19)28-23(20)27/h1-14H
InChIKeySINOBKFPSJNFGV-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.61
Rot. Bonds3

About 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde

3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 1356336) has the molecular formula C23H14N2O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID1356336
Molecular FormulaC23H14N2O3
Molecular Weight366.38 g/mol
Exact Mass366.10
IUPAC Name3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C23H14N2O3/c26-14-16-13-25(17-7-2-1-3-8-17)24-22(16)20-12-19-18-9-5-4-6-15(18)10-11-21(19)28-23(20)27/h1-14H
InChIKeySINOBKFPSJNFGV-UHFFFAOYSA-N
XLogP4.61
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.61
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde (CID 1356336) is 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is SINOBKFPSJNFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O3/c26-14-16-13-25(17-7-2-1-3-8-17)24-22(16)20-12-19-18-9-5-4-6-15(18)10-11-21(19)28-23(20)27/h1-14H.
What are the key properties of 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 366.38 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 1356336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).