6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one

C12H7ClN2O2 — CID 21465611

IUPAC6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1-c1ccn[nH]1
InChIInChI=1S/C12H7ClN2O2/c13-8-1-2-11-7(5-8)6-9(12(16)17-11)10-3-4-14-15-10/h1-6H,(H,14,15)
InChIKeyLZRPHYVXPRDFDA-UHFFFAOYSA-N
MW246.65 g/mol
LogP2.84
Rot. Bonds1

About 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one

6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one (PubChem CID 21465611) has the molecular formula C12H7ClN2O2 and a molecular weight of 246.65 g/mol. Its IUPAC name is 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one
PubChem CID21465611
Molecular FormulaC12H7ClN2O2
Molecular Weight246.65 g/mol
Exact Mass246.02
IUPAC Name6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1-c1ccn[nH]1
InChIInChI=1S/C12H7ClN2O2/c13-8-1-2-11-7(5-8)6-9(12(16)17-11)10-3-4-14-15-10/h1-6H,(H,14,15)
InChIKeyLZRPHYVXPRDFDA-UHFFFAOYSA-N
XLogP2.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one?
The IUPAC name of 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one (CID 21465611) is 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one.
What is the SMILES notation for 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one?
The canonical SMILES for 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one is O=c1oc2ccc(Cl)cc2cc1-c1ccn[nH]1.
What is the InChIKey of 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one?
The InChIKey is LZRPHYVXPRDFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2/c13-8-1-2-11-7(5-8)6-9(12(16)17-11)10-3-4-14-15-10/h1-6H,(H,14,15).
What are the key properties of 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one?
6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one has a molecular weight of 246.65 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one is sourced from PubChem (CID 21465611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).