3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one

C18H11ClN2O2 — CID 169448116

IUPAC3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H11ClN2O2/c19-13-5-3-6-14(11-13)21-9-8-16(20-21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-11H
InChIKeyHROWKIYCRJQIQY-UHFFFAOYSA-N
MW322.75 g/mol
LogP4.30
Rot. Bonds2

About 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one

3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one (PubChem CID 169448116) has the molecular formula C18H11ClN2O2 and a molecular weight of 322.75 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one
PubChem CID169448116
Molecular FormulaC18H11ClN2O2
Molecular Weight322.75 g/mol
Exact Mass322.05
IUPAC Name3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H11ClN2O2/c19-13-5-3-6-14(11-13)21-9-8-16(20-21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-11H
InChIKeyHROWKIYCRJQIQY-UHFFFAOYSA-N
XLogP4.30
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
3-{5-[2-(Benzyloxy)-5-chloro-phenyl]-1H-pyrazol-1-yl}-benzoic Acid
CID 11281168
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818150
3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 876573
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 976991
3-{[3-benzoyl-1-(4-chlorophenyl)-1H-pyrazol-4-yl]carbonyl}-2H-chromen-2-one
CID 1214621
3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 1223218
(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2475487
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570
1-(3-Chlorophenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 13949096
Sodium 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylate
CID 44455300
(4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 75408739

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one (CID 169448116) is 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1ccn(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one?
The InChIKey is HROWKIYCRJQIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2/c19-13-5-3-6-14(11-13)21-9-8-16(20-21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-11H.
What are the key properties of 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one?
3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one has a molecular weight of 322.75 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 169448116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).