2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid

C9H12ClN3O6S — CID 106139010

IUPAC2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid
SMILESCn1ncc(Cl)c1S(=O)(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H12ClN3O6S/c1-13-8(5(10)4-11-13)20(18,19)12-6(9(16)17)2-3-7(14)15/h4,6,12H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyYJPRQZITBXBKCR-UHFFFAOYSA-N
MW325.73 g/mol
LogP-0.33
Rot. Bonds7

About 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid

2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid (PubChem CID 106139010) has the molecular formula C9H12ClN3O6S and a molecular weight of 325.73 g/mol. Its IUPAC name is 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid
PubChem CID106139010
Molecular FormulaC9H12ClN3O6S
Molecular Weight325.73 g/mol
Exact Mass325.01
IUPAC Name2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid
SMILESCn1ncc(Cl)c1S(=O)(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H12ClN3O6S/c1-13-8(5(10)4-11-13)20(18,19)12-6(9(16)17)2-3-7(14)15/h4,6,12H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyYJPRQZITBXBKCR-UHFFFAOYSA-N
XLogP-0.33
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106314161
2-[(1-Methylpyrazol-4-yl)sulfonylamino]pentanedioic acid
CID 60830007
(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanedioic acid
CID 61144274
5-Methoxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]-5-oxopentanoic acid
CID 82786598
2-[(2-Methylpyrazol-3-yl)sulfonylamino]pentanoic acid
CID 104709534
2-[(2-Methylpyrazol-3-yl)sulfonylamino]pentanedioic acid
CID 104709546
(2S)-2-[(2-methylpyrazol-3-yl)sulfonylamino]pentanedioic acid
CID 104709569
4-[(2-Methylpyrazol-3-yl)sulfonylamino]pentanoic acid
CID 104709644
5-Methoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid
CID 104709750
(2S)-2-[(2-methylpyrazol-3-yl)sulfonylamino]pentanoic acid
CID 104934808
(2R)-2-[(2-methylpyrazol-3-yl)sulfonylamino]pentanoic acid
CID 104935375
(2S)-5-methoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid
CID 104935659

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid (CID 106139010) is 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid is Cn1ncc(Cl)c1S(=O)(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid?
The InChIKey is YJPRQZITBXBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O6S/c1-13-8(5(10)4-11-13)20(18,19)12-6(9(16)17)2-3-7(14)15/h4,6,12H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid?
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid has a molecular weight of 325.73 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 106139010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).