3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one

C26H15ClN2O4 — CID 1214621

IUPAC3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one
SMILESO=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H15ClN2O4/c27-18-10-12-19(13-11-18)29-15-21(23(28-29)24(30)16-6-2-1-3-7-16)25(31)20-14-17-8-4-5-9-22(17)33-26(20)32/h1-15H
InChIKeyPJHOOTWTPOXUKR-UHFFFAOYSA-N
MW454.87 g/mol
LogP5.09
Rot. Bonds5

About 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one

3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one (PubChem CID 1214621) has the molecular formula C26H15ClN2O4 and a molecular weight of 454.87 g/mol. Its IUPAC name is 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one
PubChem CID1214621
Molecular FormulaC26H15ClN2O4
Molecular Weight454.87 g/mol
Exact Mass454.07
IUPAC Name3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one
SMILESO=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H15ClN2O4/c27-18-10-12-19(13-11-18)29-15-21(23(28-29)24(30)16-6-2-1-3-7-16)25(31)20-14-17-8-4-5-9-22(17)33-26(20)32/h1-15H
InChIKeyPJHOOTWTPOXUKR-UHFFFAOYSA-N
XLogP5.09
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 11494161
(E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 155516566
3-{[3-acetyl-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2H-chromen-2-one
CID 1214581
(Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 127048509
2-(4-chlorophenyl)-2-oxoethyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1217564
phenyl 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1342150
2-[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one
CID 24813550
[2-(2-Chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 53318012
4-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)butane-1,4-dione
CID 72198604
1-(3-Chlorophenyl)chromeno[3,4-d]pyrazol-4-one
CID 73356631
3-[5-(4-Chlorophenyl)-2-(pyridine-4-carbonyl)pyrazol-3-yl]chromen-2-one
CID 44196769
1-(4-Chlorophenyl)[1]-benzopyrano[4,3-c]pyrazol-4(1h)-one
CID 12114585

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one?
The IUPAC name of 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one (CID 1214621) is 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one?
The canonical SMILES for 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one is O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one?
The InChIKey is PJHOOTWTPOXUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClN2O4/c27-18-10-12-19(13-11-18)29-15-21(23(28-29)24(30)16-6-2-1-3-7-16)25(31)20-14-17-8-4-5-9-22(17)33-26(20)32/h1-15H.
What are the key properties of 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one?
3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one has a molecular weight of 454.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]chromen-2-one is sourced from PubChem (CID 1214621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).