3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one

C22H16N2O5 — CID 1214581

IUPAC3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one
SMILESCOc1ccc(-n2cc(C(=O)c3cc4ccccc4oc3=O)c(C(C)=O)n2)cc1
InChIInChI=1S/C22H16N2O5/c1-13(25)20-18(12-24(23-20)15-7-9-16(28-2)10-8-15)21(26)17-11-14-5-3-4-6-19(14)29-22(17)27/h3-12H,1-2H3
InChIKeyHKQXKTPZHPNDCN-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.42
Rot. Bonds5

About 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one

3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one (PubChem CID 1214581) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one
PubChem CID1214581
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one
SMILESCOc1ccc(-n2cc(C(=O)c3cc4ccccc4oc3=O)c(C(C)=O)n2)cc1
InChIInChI=1S/C22H16N2O5/c1-13(25)20-18(12-24(23-20)15-7-9-16(28-2)10-8-15)21(26)17-11-14-5-3-4-6-19(14)29-22(17)27/h3-12H,1-2H3
InChIKeyHKQXKTPZHPNDCN-UHFFFAOYSA-N
XLogP3.42
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one?
The IUPAC name of 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one (CID 1214581) is 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one?
The canonical SMILES for 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one is COc1ccc(-n2cc(C(=O)c3cc4ccccc4oc3=O)c(C(C)=O)n2)cc1.
What is the InChIKey of 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one?
The InChIKey is HKQXKTPZHPNDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-13(25)20-18(12-24(23-20)15-7-9-16(28-2)10-8-15)21(26)17-11-14-5-3-4-6-19(14)29-22(17)27/h3-12H,1-2H3.
What are the key properties of 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one?
3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one has a molecular weight of 388.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-1-(4-methoxyphenyl)pyrazole-4-carbonyl]chromen-2-one is sourced from PubChem (CID 1214581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).