4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid

C9H13N3O5S — CID 43565621

IUPAC4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H13N3O5S/c1-18(16,17)3-2-7(9(14)15)12-8(13)6-4-10-11-5-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyQSWJRZBNHIBTMG-UHFFFAOYSA-N
MW275.29 g/mol
LogP-0.97
Rot. Bonds6

About 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid

4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid (PubChem CID 43565621) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
PubChem CID43565621
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H13N3O5S/c1-18(16,17)3-2-7(9(14)15)12-8(13)6-4-10-11-5-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyQSWJRZBNHIBTMG-UHFFFAOYSA-N
XLogP-0.97
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1H-pyrazole-4-carbonylamino)propanoic acid
CID 61132576
(2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28742405
(2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28742407
2-[(1-Methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 43208954
2-[(1-Methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 43208988
N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 43533019
4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 43565579
3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 43565582
2-(1H-pyrazole-4-carbonylamino)propanoic acid
CID 43565590
3-(1H-pyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43565627
3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 43565645
2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 43565646

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid (CID 43565621) is 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)c1cn[nH]c1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The InChIKey is QSWJRZBNHIBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c1-18(16,17)3-2-7(9(14)15)12-8(13)6-4-10-11-5-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid has a molecular weight of 275.29 g/mol, XLogP of -0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 43565621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).