(3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone

C17H14BrN3O — CID 2257388

IUPAC(3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone
SMILESCc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O/c1-12-11-16(19-15-5-3-2-4-6-15)20-21(12)17(22)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,20)
InChIKeyRDZYFEYRRMACOX-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.39
Rot. Bonds3

About (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone

(3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone (PubChem CID 2257388) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone.

Molecular Properties

Compound Name(3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone
PubChem CID2257388
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name(3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone
SMILESCc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O/c1-12-11-16(19-15-5-3-2-4-6-15)20-21(12)17(22)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,20)
InChIKeyRDZYFEYRRMACOX-UHFFFAOYSA-N
XLogP4.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
4-bromo-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330973
3-bromo-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330978
4-bromo-N-(5-cyclobutyl-1H-pyrazol-3-yl)benzamide
CID 5330987
4-bromo-N-(5-cyclopentyl-1H-pyrazol-3-yl)benzamide
CID 5330988
4-bromo-N-(5-cyclohexyl-1H-pyrazol-3-yl)benzamide
CID 5330989
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167
3-Benzamidoaminopyrazole deriv. 23
CID 5330991
3-Benzamidoaminopyrazole deriv. 24
CID 5330992
Benzamide, 4-bromo-N-[5-(1-methylethyl)-1H-pyrazol-3-yl]-
CID 5330993

Frequently Asked Questions

What is the IUPAC name of (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone?
The IUPAC name of (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone (CID 2257388) is (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone.
What is the SMILES notation for (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone?
The canonical SMILES for (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone is Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone?
The InChIKey is RDZYFEYRRMACOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c1-12-11-16(19-15-5-3-2-4-6-15)20-21(12)17(22)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,20).
What are the key properties of (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone?
(3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone has a molecular weight of 356.22 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-5-methylpyrazol-1-yl)-(4-bromophenyl)methanone is sourced from PubChem (CID 2257388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).