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

C17H11BrN2O2 — CID 14873166

IUPAC8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(Br)cc12
InChIInChI=1S/C17H11BrN2O2/c1-10-15-16(20(19-10)12-5-3-2-4-6-12)13-9-11(18)7-8-14(13)22-17(15)21/h2-9H,1H3
InChIKeyNBQXIBXQMPJZBW-UHFFFAOYSA-N
MW355.19 g/mol
LogP4.20
Rot. Bonds1

About 8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one

8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one (PubChem CID 14873166) has the molecular formula C17H11BrN2O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one
PubChem CID14873166
Molecular FormulaC17H11BrN2O2
Molecular Weight355.19 g/mol
Exact Mass354.00
IUPAC Name8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(Br)cc12
InChIInChI=1S/C17H11BrN2O2/c1-10-15-16(20(19-10)12-5-3-2-4-6-12)13-9-11(18)7-8-14(13)22-17(15)21/h2-9H,1H3
InChIKeyNBQXIBXQMPJZBW-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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Related Compounds

3-methyl-1-phenyl-1H,4H-chromeno[4,3-c]pyrazol-4-one
CID 2793709
3-methyl-2-phenylchromeno[4,3-c]pyrazol-4(2H)-one
CID 15569045
ST51001558
CID 342056
3-Methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one
CID 14873170
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570
1-(3-Amino-phenyl)-6-bromo-3-methyl-1H-chromeno[2,3-c]pyrazol-4-one
CID 10090517
6-Bromo-3-methyl-1-phenyl-1H-chromeno[2,3-c]pyrazol-4-one
CID 10383537
3-methyl-1-(p-tolyl)chromeno[4,3-c]pyrazol-4(1H)-one
CID 13949092
3-methyl-1-(m-tolyl)chromeno[4,3-c]pyrazol-4(1H)-one
CID 13949093
1-(4-Chlorophenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 13949095
1-(3-Chlorophenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 13949096
1-(3-Bromophenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 13949098

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one (CID 14873166) is 8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one is Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(Br)cc12.
What is the InChIKey of 8-bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is NBQXIBXQMPJZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2/c1-10-15-16(20(19-10)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-1-phenylchromeno[3,4-d]pyrazol-4-one?
8-bromo-3-methyl-1-phenylchromeno[3,4-d]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-1-phenylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 14873166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).