1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide

C17H14BrN3OS — CID 50772851

IUPAC1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2)c1
InChIInChI=1S/C17H14BrN3OS/c1-23-16-4-2-3-14(9-16)20-17(22)12-10-19-21(11-12)15-7-5-13(18)6-8-15/h2-11H,1H3,(H,20,22)
InChIKeyUNVOKNSJFFOMQX-UHFFFAOYSA-N
MW388.29 g/mol
LogP4.61
Rot. Bonds4

About 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide

1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide (PubChem CID 50772851) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide
PubChem CID50772851
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC Name1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2)c1
InChIInChI=1S/C17H14BrN3OS/c1-23-16-4-2-3-14(9-16)20-17(22)12-10-19-21(11-12)15-7-5-13(18)6-8-15/h2-11H,1H3,(H,20,22)
InChIKeyUNVOKNSJFFOMQX-UHFFFAOYSA-N
XLogP4.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-4-(4-methylpyrazol-1-yl)benzamide
CID 55765069
5-bromo-N-(3-methylsulfanylphenyl)pyridine-2-carboxamide
CID 55153069
6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 66462280
1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide
CID 11697329
N-(3-methylsulfanylphenyl)-4-pyrrol-1-ylbenzamide
CID 24536258
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
1-(4-bromophenyl)-N-(2-chloro-4-methylphenyl)pyrazole-4-carboxamide
CID 50772769
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
3-bromo-5-chloro-N-(3-methylsulfanylphenyl)benzamide
CID 107951382
4-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 9402903
N-(4-bromo-2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 50772677
1-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 20931902

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide (CID 50772851) is 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide is CSc1cccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2)c1.
What is the InChIKey of 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide?
The InChIKey is UNVOKNSJFFOMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c1-23-16-4-2-3-14(9-16)20-17(22)12-10-19-21(11-12)15-7-5-13(18)6-8-15/h2-11H,1H3,(H,20,22).
What are the key properties of 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide?
1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide has a molecular weight of 388.29 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 50772851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).