2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one

C16H9BrN2O2 — CID 5311761

IUPAC2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one
SMILESO=c1oc2ccccc2c2nn(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C16H9BrN2O2/c17-10-5-7-11(8-6-10)19-9-13-15(18-19)12-3-1-2-4-14(12)21-16(13)20/h1-9H
InChIKeyACGPFUSBIRNFMJ-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.89
Rot. Bonds1

About 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one

2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one (PubChem CID 5311761) has the molecular formula C16H9BrN2O2 and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one
PubChem CID5311761
Molecular FormulaC16H9BrN2O2
Molecular Weight341.16 g/mol
Exact Mass339.98
IUPAC Name2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one
SMILESO=c1oc2ccccc2c2nn(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C16H9BrN2O2/c17-10-5-7-11(8-6-10)19-9-13-15(18-19)12-3-1-2-4-14(12)21-16(13)20/h1-9H
InChIKeyACGPFUSBIRNFMJ-UHFFFAOYSA-N
XLogP3.89
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.89
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

2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one
CID 155549895
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CID 102190588
2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one
CID 11462739
2-[(4-ethylpiperazin-1-yl)methyl]chromeno[4,3-c]pyrazol-4-one
CID 141412322
chromeno[3,4-b]pyrazin-5-one
CID 691239
13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
CID 164668894
8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one
CID 14873174
1-[2-(dimethylamino)ethyl]chromeno[3,4-d]imidazol-4-one
CID 740267
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
8-bromo-[1]benzofuro[3,2-c]chromen-6-one
CID 132544838
5-(4-bromophenyl)-[1]benzofuro[3,2-c]isoquinoline
CID 155018942
furo[3,2-c]chromen-4-one
CID 1488785

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one?
The IUPAC name of 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one (CID 5311761) is 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one.
What is the SMILES notation for 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one?
The canonical SMILES for 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one is O=c1oc2ccccc2c2nn(-c3ccc(Br)cc3)cc12.
What is the InChIKey of 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one?
The InChIKey is ACGPFUSBIRNFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O2/c17-10-5-7-11(8-6-10)19-9-13-15(18-19)12-3-1-2-4-14(12)21-16(13)20/h1-9H.
What are the key properties of 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one?
2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one has a molecular weight of 341.16 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one is sourced from PubChem (CID 5311761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).