6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one

C14H9ClN2O3 — CID 974756

IUPAC6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one
SMILESCc1ccn(C(=O)c2cc3cc(Cl)ccc3oc2=O)n1
InChIInChI=1S/C14H9ClN2O3/c1-8-4-5-17(16-8)13(18)11-7-9-6-10(15)2-3-12(9)20-14(11)19/h2-7H,1H3
InChIKeyZPTVUHOJWNYOJT-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.64
Rot. Bonds1

About 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one

6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one (PubChem CID 974756) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one
PubChem CID974756
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one
SMILESCc1ccn(C(=O)c2cc3cc(Cl)ccc3oc2=O)n1
InChIInChI=1S/C14H9ClN2O3/c1-8-4-5-17(16-8)13(18)11-7-9-6-10(15)2-3-12(9)20-14(11)19/h2-7H,1H3
InChIKeyZPTVUHOJWNYOJT-UHFFFAOYSA-N
XLogP2.64
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-2H-chromene-3-carboxamide
CID 753177
6-chloro-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-chromene-3-carboxamide
CID 2796316
8-methoxy-3-(3-methyl-1H-pyrazole-1-carbonyl)-2H-chromen-2-one
CID 974754
6-methoxy-3-[(3-methyl-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one
CID 2146209
3-[(4-methyl-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one
CID 1245494
3-[(3-Methylpyrazolyl)carbonyl]chromen-2-one
CID 1652556
(5-chloro-2-methoxyphenyl)-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129357785
3-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one
CID 756824
N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-oxo-2H-chromene-3-carboxamide
CID 1225703
5-Chlorophenyl-3-(coumarin-3-yl)-1h-pyrazole
CID 169448116
N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide
CID 4158282
N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide
CID 42793279

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one?
The IUPAC name of 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one (CID 974756) is 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one?
The canonical SMILES for 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one is Cc1ccn(C(=O)c2cc3cc(Cl)ccc3oc2=O)n1.
What is the InChIKey of 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one?
The InChIKey is ZPTVUHOJWNYOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c1-8-4-5-17(16-8)13(18)11-7-9-6-10(15)2-3-12(9)20-14(11)19/h2-7H,1H3.
What are the key properties of 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one?
6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one has a molecular weight of 288.69 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methylpyrazole-1-carbonyl)chromen-2-one is sourced from PubChem (CID 974756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).