1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one

C17H12BrN3O2 — CID 10090517

IUPAC1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one
SMILESCc1nn(-c2cccc(N)c2)c2oc3ccc(Br)cc3c(=O)c12
InChIInChI=1S/C17H12BrN3O2/c1-9-15-16(22)13-7-10(18)5-6-14(13)23-17(15)21(20-9)12-4-2-3-11(19)8-12/h2-8H,19H2,1H3
InChIKeyAJNVTICMXDXXMW-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.79
Rot. Bonds1

About 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one

1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one (PubChem CID 10090517) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one
PubChem CID10090517
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one
SMILESCc1nn(-c2cccc(N)c2)c2oc3ccc(Br)cc3c(=O)c12
InChIInChI=1S/C17H12BrN3O2/c1-9-15-16(22)13-7-10(18)5-6-14(13)23-17(15)21(20-9)12-4-2-3-11(19)8-12/h2-8H,19H2,1H3
InChIKeyAJNVTICMXDXXMW-UHFFFAOYSA-N
XLogP3.79
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one?
The IUPAC name of 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one (CID 10090517) is 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one.
What is the SMILES notation for 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one?
The canonical SMILES for 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one is Cc1nn(-c2cccc(N)c2)c2oc3ccc(Br)cc3c(=O)c12.
What is the InChIKey of 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one?
The InChIKey is AJNVTICMXDXXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c1-9-15-16(22)13-7-10(18)5-6-14(13)23-17(15)21(20-9)12-4-2-3-11(19)8-12/h2-8H,19H2,1H3.
What are the key properties of 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one?
1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one has a molecular weight of 370.21 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-6-bromo-3-methylchromeno[3,2-d]pyrazol-4-one is sourced from PubChem (CID 10090517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).