(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid

C12H19N3O3 — CID 96582780

IUPAC(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)cc1C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7(2)5-10(12(17)18)13-11(16)9-6-15(4)14-8(9)3/h6-7,10H,5H2,1-4H3,(H,13,16)(H,17,18)/t10-/m1/s1
InChIKeyTYLQDRLTLFMCMB-SNVBAGLBSA-N
MW253.30 g/mol
LogP0.96
Rot. Bonds5

About (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid

(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 96582780) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID96582780
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)cc1C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7(2)5-10(12(17)18)13-11(16)9-6-15(4)14-8(9)3/h6-7,10H,5H2,1-4H3,(H,13,16)(H,17,18)/t10-/m1/s1
InChIKeyTYLQDRLTLFMCMB-SNVBAGLBSA-N
XLogP0.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-2-[(1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 119363452
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 115991283
(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 28777199
(2S)-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 28742395
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid
CID 120516086
N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802412
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 102801287
(2R)-4-methyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]pentanoic acid
CID 30053503
(2S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833607
N-[(1R)-2-hydroxy-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 103772742

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid (CID 96582780) is (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid is Cc1nn(C)cc1C(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is TYLQDRLTLFMCMB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)5-10(12(17)18)13-11(16)9-6-15(4)14-8(9)3/h6-7,10H,5H2,1-4H3,(H,13,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 96582780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).