2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid

C14H23N3O3 — CID 119169990

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid
SMILESCc1cc(C)n(C(C)CC(=O)NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C14H23N3O3/c1-8(2)13(14(19)20)15-12(18)7-11(5)17-10(4)6-9(3)16-17/h6,8,11,13H,7H2,1-5H3,(H,15,18)(H,19,20)
InChIKeyOGBJYCKHGLJHEJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.68
Rot. Bonds6

About 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid

2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid (PubChem CID 119169990) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid
PubChem CID119169990
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid
SMILESCc1cc(C)n(C(C)CC(=O)NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C14H23N3O3/c1-8(2)13(14(19)20)15-12(18)7-11(5)17-10(4)6-9(3)16-17/h6,8,11,13H,7H2,1-5H3,(H,15,18)(H,19,20)
InChIKeyOGBJYCKHGLJHEJ-UHFFFAOYSA-N
XLogP1.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 79011206
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 43648199
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid
CID 120543564
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid
CID 119199177
3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 130652830
(3S)-3-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 92693207
N-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46339574
(3R)-N-(2,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693220
3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
CID 119252268
(3S)-N-(2,3-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693197
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46970910
2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
CID 119351659

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid (CID 119169990) is 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid is Cc1cc(C)n(C(C)CC(=O)NC(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid?
The InChIKey is OGBJYCKHGLJHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-8(2)13(14(19)20)15-12(18)7-11(5)17-10(4)6-9(3)16-17/h6,8,11,13H,7H2,1-5H3,(H,15,18)(H,19,20).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119169990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).