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

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Related Compounds

4-Methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid
CID 136555149
4-((1H-pyrazol-1-yl)methyl)-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 71781185
1-methyl-3-(2-methylpropyl)-1-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]urea
CID 178585249
(2R)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788895
(2S)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788897
(2R)-4-methyl-2-[(2-pyrazol-1-ylacetyl)amino]pentanoic acid
CID 28788906
(2S)-4-methyl-2-[(2-pyrazol-1-ylacetyl)amino]pentanoic acid
CID 28788908
(2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 28789309
(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 28789311
(2R)-3-methyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
CID 28789321
(2S)-3-methyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
CID 28789323
(2S,3S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28790059

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).