(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid

C10H15N3O3 — CID 61144659

IUPAC(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-10(2,3)7(9(15)16)13-8(14)6-4-11-12-5-6/h4-5,7H,1-3H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyPQJRHIIPVHEMBC-SSDOTTSWSA-N
MW225.25 g/mol
LogP0.64
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid

(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid (PubChem CID 61144659) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
PubChem CID61144659
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-10(2,3)7(9(15)16)13-8(14)6-4-11-12-5-6/h4-5,7H,1-3H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyPQJRHIIPVHEMBC-SSDOTTSWSA-N
XLogP0.64
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid
CID 63283279
(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 61143521
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-4-carboxamide
CID 79252748
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353006
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353042
4-methoxy-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 62478251
5-methoxy-2-(1H-pyrazole-4-carbonylamino)pentanoic acid
CID 81076977
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 61143081

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid (CID 61144659) is (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)c1cn[nH]c1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The InChIKey is PQJRHIIPVHEMBC-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-10(2,3)7(9(15)16)13-8(14)6-4-11-12-5-6/h4-5,7H,1-3H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 61144659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).