(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid

C16H18BrN3O3 — CID 119360980

IUPAC(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnn(-c2ccc(Br)cc2)c1)C(=O)O
InChIInChI=1S/C16H18BrN3O3/c1-10(2)7-14(16(22)23)19-15(21)11-8-18-20(9-11)13-5-3-12(17)4-6-13/h3-6,8-10,14H,7H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyXJCLTBJYTYQSGL-AWEZNQCLSA-N
MW380.24 g/mol
LogP2.86
Rot. Bonds6

About (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119360980) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119360980
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnn(-c2ccc(Br)cc2)c1)C(=O)O
InChIInChI=1S/C16H18BrN3O3/c1-10(2)7-14(16(22)23)19-15(21)11-8-18-20(9-11)13-5-3-12(17)4-6-13/h3-6,8-10,14H,7H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyXJCLTBJYTYQSGL-AWEZNQCLSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid
CID 120702903
(2S)-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 28742395
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid
CID 119188574
methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 55775774
1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
CID 78888800
1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
CID 55771523
N-[1-(3-bromophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46582044
1-(4-bromophenyl)-N-cyclopropylpyrazole-4-carboxamide
CID 47242136
1-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 119360980) is (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cnn(-c2ccc(Br)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is XJCLTBJYTYQSGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-10(2)7-14(16(22)23)19-15(21)11-8-18-20(9-11)13-5-3-12(17)4-6-13/h3-6,8-10,14H,7H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 380.24 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119360980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).