3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one

C21H18N2O4 — CID 11717499

IUPAC3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc1
InChIInChI=1S/C21H18N2O4/c1-13(24)23-19(14-7-9-16(26-2)10-8-14)12-18(22-23)17-11-15-5-3-4-6-20(15)27-21(17)25/h3-11,19H,12H2,1-2H3
InChIKeyPCIIJXPELZPHAW-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.50
Rot. Bonds3

About 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one

3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 11717499) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one
PubChem CID11717499
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc1
InChIInChI=1S/C21H18N2O4/c1-13(24)23-19(14-7-9-16(26-2)10-8-14)12-18(22-23)17-11-15-5-3-4-6-20(15)27-21(17)25/h3-11,19H,12H2,1-2H3
InChIKeyPCIIJXPELZPHAW-UHFFFAOYSA-N
XLogP3.50
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one?
The IUPAC name of 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 11717499) is 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one.
What is the SMILES notation for 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one?
The canonical SMILES for 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one is COc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc1.
What is the InChIKey of 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one?
The InChIKey is PCIIJXPELZPHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-13(24)23-19(14-7-9-16(26-2)10-8-14)12-18(22-23)17-11-15-5-3-4-6-20(15)27-21(17)25/h3-11,19H,12H2,1-2H3.
What are the key properties of 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one?
3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 362.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 11717499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).