3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one

C17H12N2O2 — CID 2793709

IUPAC3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12
InChIInChI=1S/C17H12N2O2/c1-11-15-16(19(18-11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17(15)20/h2-10H,1H3
InChIKeyXQVHTRBZHCYIDD-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.44
Rot. Bonds1

About 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one

3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one (PubChem CID 2793709) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one
PubChem CID2793709
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12
InChIInChI=1S/C17H12N2O2/c1-11-15-16(19(18-11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17(15)20/h2-10H,1H3
InChIKeyXQVHTRBZHCYIDD-UHFFFAOYSA-N
XLogP3.44
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one (CID 2793709) is 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one is Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12.
What is the InChIKey of 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is XQVHTRBZHCYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-11-15-16(19(18-11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17(15)20/h2-10H,1H3.
What are the key properties of 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one?
3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 276.30 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 2793709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).