4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid

C15H24N4O5S — CID 119352502

IUPAC4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C15H24N4O5S/c1-10-14(11(2)18-17-10)25(23,24)19-8-4-5-12(9-19)15(22)16-7-3-6-13(20)21/h12H,3-9H2,1-2H3,(H,16,22)(H,17,18)(H,20,21)
InChIKeyJWXKZEVQWCCKOP-UHFFFAOYSA-N
MW372.45 g/mol
LogP0.41
Rot. Bonds7

About 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid

4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid (PubChem CID 119352502) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid
PubChem CID119352502
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Name4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C15H24N4O5S/c1-10-14(11(2)18-17-10)25(23,24)19-8-4-5-12(9-19)15(22)16-7-3-6-13(20)21/h12H,3-9H2,1-2H3,(H,16,22)(H,17,18)(H,20,21)
InChIKeyJWXKZEVQWCCKOP-UHFFFAOYSA-N
XLogP0.41
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 110335758
N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335778
5-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 62032860
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]ethanone
CID 63845404
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(pyrrolidin-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119514471
N-cyclopentyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335763
methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 115536279
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 110335805
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 110335784
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 110335780
N-(1-amino-4-methylpentan-2-yl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 119588598
N-[1-(aminomethyl)cyclopentyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119568257

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid (CID 119352502) is 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCCC(=O)O)C1.
What is the InChIKey of 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid?
The InChIKey is JWXKZEVQWCCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-10-14(11(2)18-17-10)25(23,24)19-8-4-5-12(9-19)15(22)16-7-3-6-13(20)21/h12H,3-9H2,1-2H3,(H,16,22)(H,17,18)(H,20,21).
What are the key properties of 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid?
4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid has a molecular weight of 372.45 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119352502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).