4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one

C18H12N2O3 — CID 135951865

IUPAC4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1-c1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H12N2O3/c21-17-13-8-4-5-9-15(13)23-18(22)16(17)14-10-11-20(19-14)12-6-2-1-3-7-12/h1-11,21H
InChIKeyHWMHOMLSRYCJFH-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.35
Rot. Bonds2

About 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one

4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one (PubChem CID 135951865) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one
PubChem CID135951865
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1-c1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H12N2O3/c21-17-13-8-4-5-9-15(13)23-18(22)16(17)14-10-11-20(19-14)12-6-2-1-3-7-12/h1-11,21H
InChIKeyHWMHOMLSRYCJFH-UHFFFAOYSA-N
XLogP3.35
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one (CID 135951865) is 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one is O=c1oc2ccccc2c(O)c1-c1ccn(-c2ccccc2)n1.
What is the InChIKey of 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one?
The InChIKey is HWMHOMLSRYCJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c21-17-13-8-4-5-9-15(13)23-18(22)16(17)14-10-11-20(19-14)12-6-2-1-3-7-12/h1-11,21H.
What are the key properties of 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one?
4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one has a molecular weight of 304.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one is sourced from PubChem (CID 135951865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).