8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one

C17H11BrN2O2 — CID 14873174

IUPAC8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one
SMILESCc1c2c(=O)oc3ccc(Br)cc3c2nn1-c1ccccc1
InChIInChI=1S/C17H11BrN2O2/c1-10-15-16(19-20(10)12-5-3-2-4-6-12)13-9-11(18)7-8-14(13)22-17(15)21/h2-9H,1H3
InChIKeyGQPFYLKQKXBNKL-UHFFFAOYSA-N
MW355.19 g/mol
LogP4.20
Rot. Bonds1

About 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one

8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one (PubChem CID 14873174) has the molecular formula C17H11BrN2O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one.

Molecular Properties

Compound Name8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one
PubChem CID14873174
Molecular FormulaC17H11BrN2O2
Molecular Weight355.19 g/mol
Exact Mass354.00
IUPAC Name8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one
SMILESCc1c2c(=O)oc3ccc(Br)cc3c2nn1-c1ccccc1
InChIInChI=1S/C17H11BrN2O2/c1-10-15-16(19-20(10)12-5-3-2-4-6-12)13-9-11(18)7-8-14(13)22-17(15)21/h2-9H,1H3
InChIKeyGQPFYLKQKXBNKL-UHFFFAOYSA-N
XLogP4.20
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 54.20
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 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one?
The IUPAC name of 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one (CID 14873174) is 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one.
What is the SMILES notation for 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one?
The canonical SMILES for 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one is Cc1c2c(=O)oc3ccc(Br)cc3c2nn1-c1ccccc1.
What is the InChIKey of 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one?
The InChIKey is GQPFYLKQKXBNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2/c1-10-15-16(19-20(10)12-5-3-2-4-6-12)13-9-11(18)7-8-14(13)22-17(15)21/h2-9H,1H3.
What are the key properties of 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one?
8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one has a molecular weight of 355.19 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one is sourced from PubChem (CID 14873174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).