3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one

C19H14N2O3 — CID 882761

IUPAC3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1CO
InChIInChI=1S/C19H14N2O3/c22-12-14-11-21(15-7-2-1-3-8-15)20-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-11,22H,12H2
InChIKeyPWQNDKMWNJINJS-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.14
Rot. Bonds3

About 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one

3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one (PubChem CID 882761) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one
PubChem CID882761
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1CO
InChIInChI=1S/C19H14N2O3/c22-12-14-11-21(15-7-2-1-3-8-15)20-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-11,22H,12H2
InChIKeyPWQNDKMWNJINJS-UHFFFAOYSA-N
XLogP3.14
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.14
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 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one (CID 882761) is 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one?
The InChIKey is PWQNDKMWNJINJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c22-12-14-11-21(15-7-2-1-3-8-15)20-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-11,22H,12H2.
What are the key properties of 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one?
3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one has a molecular weight of 318.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-1-phenylpyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 882761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).