(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide

C14H16BrN3O — CID 92708037

IUPAC(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide
SMILESCc1cc(NC(=O)C[C@H](C)n2cccn2)ccc1Br
InChIInChI=1S/C14H16BrN3O/c1-10-8-12(4-5-13(10)15)17-14(19)9-11(2)18-7-3-6-16-18/h3-8,11H,9H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyINYFAAGSLRRDDB-NSHDSACASA-N
MW322.21 g/mol
LogP3.54
Rot. Bonds4

About (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide

(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide (PubChem CID 92708037) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide
PubChem CID92708037
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide
SMILESCc1cc(NC(=O)C[C@H](C)n2cccn2)ccc1Br
InChIInChI=1S/C14H16BrN3O/c1-10-8-12(4-5-13(10)15)17-14(19)9-11(2)18-7-3-6-16-18/h3-8,11H,9H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyINYFAAGSLRRDDB-NSHDSACASA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(3,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708025
(3R)-N-(3-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708082
(3R)-N-(3-bromophenyl)-3-pyrazol-1-ylbutanamide
CID 92708090
(3S)-N-(3,5-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708031
(3S)-N-(4-chlorophenyl)-3-pyrazol-1-ylbutanamide
CID 92707965
N-(4-bromo-3-methylphenyl)-3-(ethylamino)butanamide
CID 62838768
(3R)-N-(2,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708020
N-(4-bromo-3-methylphenyl)-3-cyanobutanamide
CID 82124267
(3S)-N-(2,3-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92707983
(3R)-N-(3,4-dimethylphenyl)-3-(3-methylpyrazol-1-yl)butanamide
CID 92708194
N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
CID 43321101
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide?
The IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide (CID 92708037) is (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide?
The canonical SMILES for (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide is Cc1cc(NC(=O)C[C@H](C)n2cccn2)ccc1Br.
What is the InChIKey of (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide?
The InChIKey is INYFAAGSLRRDDB-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10-8-12(4-5-13(10)15)17-14(19)9-11(2)18-7-3-6-16-18/h3-8,11H,9H2,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide?
(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide has a molecular weight of 322.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide is sourced from PubChem (CID 92708037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).