2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid

C12H19N3O4S2 — CID 43513719

IUPAC2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)N(C)C1CCSC1
InChIInChI=1S/C12H19N3O4S2/c1-8-12(9(2)15(13-8)6-11(16)17)21(18,19)14(3)10-4-5-20-7-10/h10H,4-7H2,1-3H3,(H,16,17)
InChIKeySOLVVBWUGOBNSI-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.71
Rot. Bonds5

About 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid

2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid (PubChem CID 43513719) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid
PubChem CID43513719
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)N(C)C1CCSC1
InChIInChI=1S/C12H19N3O4S2/c1-8-12(9(2)15(13-8)6-11(16)17)21(18,19)14(3)10-4-5-20-7-10/h10H,4-7H2,1-3H3,(H,16,17)
InChIKeySOLVVBWUGOBNSI-UHFFFAOYSA-N
XLogP0.71
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 60951084
2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 43578716
2-[4-[1-methoxypropan-2-yl(methyl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 60952175
3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 43513718
3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 43296561
2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid
CID 43296540
2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43513488
2-[3,5-dimethyl-4-(propan-2-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513491
N,3,5-trimethyl-1-(2-methylpropyl)-N-pyrrolidin-3-ylpyrazole-4-sulfonamide
CID 120709837
2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid
CID 61403799
2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 80717183
2-[3,5-dimethyl-4-(pyrrol-1-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 79089986

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid (CID 43513719) is 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1S(=O)(=O)N(C)C1CCSC1.
What is the InChIKey of 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is SOLVVBWUGOBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-8-12(9(2)15(13-8)6-11(16)17)21(18,19)14(3)10-4-5-20-7-10/h10H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid?
2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 333.44 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 43513719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).