(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid

C12H19N3O3 — CID 28777199

IUPAC(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)cnn1C
InChIInChI=1S/C12H19N3O3/c1-7(2)5-10(12(17)18)14-11(16)9-6-13-15(4)8(9)3/h6-7,10H,5H2,1-4H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyTUZSTPXJXJBMGW-JTQLQIEISA-N
MW253.30 g/mol
LogP0.96
Rot. Bonds5

About (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 28777199) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID28777199
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)cnn1C
InChIInChI=1S/C12H19N3O3/c1-7(2)5-10(12(17)18)14-11(16)9-6-13-15(4)8(9)3/h6-7,10H,5H2,1-4H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyTUZSTPXJXJBMGW-JTQLQIEISA-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

(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 119361432
(2R)-5-amino-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28779169
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
N-(1-hydroxypropan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 43419111
(2R)-4-methyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]pentanoic acid
CID 30053503
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 96582780
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentanoic acid
CID 79579169
1,5-dimethyl-N-(3-oxopentan-2-yl)pyrazole-4-carboxamide
CID 64991676
(2R)-2-[[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 166227456
4-methyl-2-[(5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pentanoic acid
CID 119188230
(2S)-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 28742395
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid (CID 28777199) is (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid is Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)cnn1C.
What is the InChIKey of (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is TUZSTPXJXJBMGW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)5-10(12(17)18)14-11(16)9-6-13-15(4)8(9)3/h6-7,10H,5H2,1-4H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(1,5-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 (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 28777199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).