1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one

C24H18BrN3O — CID 164615711

IUPAC1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one
SMILESO=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24H18BrN3O/c25-20-13-11-19(12-14-20)23(29)15-16-26-24-17-22(18-7-3-1-4-8-18)27-28(24)21-9-5-2-6-10-21/h1-17,26H
InChIKeyRXAQDKJNGFBNFH-UHFFFAOYSA-N
MW444.33 g/mol
LogP6.11
Rot. Bonds6

About 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one

1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one (PubChem CID 164615711) has the molecular formula C24H18BrN3O and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one
PubChem CID164615711
Molecular FormulaC24H18BrN3O
Molecular Weight444.33 g/mol
Exact Mass443.06
IUPAC Name1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one
SMILESO=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24H18BrN3O/c25-20-13-11-19(12-14-20)23(29)15-16-26-24-17-22(18-7-3-1-4-8-18)27-28(24)21-9-5-2-6-10-21/h1-17,26H
InChIKeyRXAQDKJNGFBNFH-UHFFFAOYSA-N
XLogP6.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167
N-(2,5-Diphenyl-2H-pyrazol-3-yl)-3-fluoro-benzamide
CID 11451163
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11462332
N-(1,3-diphenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 342595
N-(4-acetylphenyl)-N'-[1-(4-bromobenzyl)-1H-pyrazol-3-yl]thiourea
CID 1297013
3-cyano-N-(1-(2-bromophenyl)-3-phenyl-1H-pyrazol-5-yl)-benzamide
CID 11575863
N-(1-(2-fluorophenyl)-3-phenyl-1H-pyrazol-3-yl)benzamide
CID 11617386
N-(1-(3-bromophenyl)-3-phenyl-1H-pyrazol-3-yl)benzamide
CID 11676072
N-(1-(2-bromophenyl)-3-phenyl)-1H-pyrazol-3-yl)benzamide
CID 11683159
2-(4-bromophenyl)pyrazolo[1,5-a]quinazolin-5(4H)-one
CID 135906999
3-[(1,3-Diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one
CID 164609049

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one (CID 164615711) is 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one is O=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one?
The InChIKey is RXAQDKJNGFBNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O/c25-20-13-11-19(12-14-20)23(29)15-16-26-24-17-22(18-7-3-1-4-8-18)27-28(24)21-9-5-2-6-10-21/h1-17,26H.
What are the key properties of 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one?
1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one has a molecular weight of 444.33 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one is sourced from PubChem (CID 164615711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).