(2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid

C15H18BrN3O2 — CID 120913346

IUPAC(2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1cnn(-c2ccc(Br)cc2)c1)C(=O)O
InChIInChI=1S/C15H18BrN3O2/c1-10(2)14(15(20)21)17-7-11-8-18-19(9-11)13-5-3-12(16)4-6-13/h3-6,8-10,14,17H,7H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyNKRQFGKRYLMZJM-CQSZACIVSA-N
MW352.23 g/mol
LogP2.83
Rot. Bonds6

About (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid

(2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid (PubChem CID 120913346) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid
PubChem CID120913346
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name(2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1cnn(-c2ccc(Br)cc2)c1)C(=O)O
InChIInChI=1S/C15H18BrN3O2/c1-10(2)14(15(20)21)17-7-11-8-18-19(9-11)13-5-3-12(16)4-6-13/h3-6,8-10,14,17H,7H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyNKRQFGKRYLMZJM-CQSZACIVSA-N
XLogP2.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]ethanamine
CID 60958392
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 55024110
1-(4-bromophenyl)-4-ethylpyrazole
CID 84804013
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
2-[(1-phenylpyrazol-4-yl)methylamino]-N-propylpropanamide
CID 43225383
2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid
CID 86784996
N-[(1-phenylpyrazol-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 60718562
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119360980
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 55702442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid (CID 120913346) is (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid is CC(C)[C@@H](NCc1cnn(-c2ccc(Br)cc2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is NKRQFGKRYLMZJM-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-10(2)14(15(20)21)17-7-11-8-18-19(9-11)13-5-3-12(16)4-6-13/h3-6,8-10,14,17H,7H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid?
(2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 352.23 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120913346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).