2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid

C12H18N4O5S — CID 125153290

IUPAC2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C12H18N4O5S/c1-22(20,21)16-5-2-3-9(7-16)12(19)13-10-4-6-15(14-10)8-11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)(H,13,14,19)/t9-/m1/s1
InChIKeyTYAFXAWUADECMO-SECBINFHSA-N
MW330.37 g/mol
LogP-0.42
Rot. Bonds5

About 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 125153290) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID125153290
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C12H18N4O5S/c1-22(20,21)16-5-2-3-9(7-16)12(19)13-10-4-6-15(14-10)8-11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)(H,13,14,19)/t9-/m1/s1
InChIKeyTYAFXAWUADECMO-SECBINFHSA-N
XLogP-0.42
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 119230903
2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid
CID 120524678
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
CID 40822907
2-[3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]pyrazol-1-yl]acetic acid
CID 119230457
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19285254
2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 154750724
N-(5-bromo-2-pyridinyl)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxamide
CID 55992546
N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50946331
1-(4-fluorophenyl)sulfonyl-N-(1-methylpyrazol-3-yl)piperidine-3-carboxamide
CID 51238050
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 39854859
N-[2-(hydroxymethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 61497891
(3S)-1-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 124505189

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid (CID 125153290) is 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid is CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccn(CC(=O)O)n2)C1.
What is the InChIKey of 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is TYAFXAWUADECMO-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-22(20,21)16-5-2-3-9(7-16)12(19)13-10-4-6-15(14-10)8-11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)(H,13,14,19)/t9-/m1/s1.
What are the key properties of 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 330.37 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 125153290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).