3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid

C16H26N4O3 — CID 156607740

IUPAC3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)N1CCC(CCn2cccn2)CC1)C(=O)O
InChIInChI=1S/C16H26N4O3/c1-12(2)14(15(21)22)18-16(23)19-9-4-13(5-10-19)6-11-20-8-3-7-17-20/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyJTQAGJSZSUQZPT-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.80
Rot. Bonds6

About 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid

3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 156607740) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID156607740
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)N1CCC(CCn2cccn2)CC1)C(=O)O
InChIInChI=1S/C16H26N4O3/c1-12(2)14(15(21)22)18-16(23)19-9-4-13(5-10-19)6-11-20-8-3-7-17-20/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyJTQAGJSZSUQZPT-UHFFFAOYSA-N
XLogP1.80
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 156607740) is 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)N1CCC(CCn2cccn2)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is JTQAGJSZSUQZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-12(2)14(15(21)22)18-16(23)19-9-4-13(5-10-19)6-11-20-8-3-7-17-20/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid?
3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 322.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 156607740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).