2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid

C13H16N4O4S — CID 162739763

IUPAC2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid
SMILESCCS(=O)(=O)c1c(C(=O)O)nc(-c2cnn(C3CC3)c2)n1C
InChIInChI=1S/C13H16N4O4S/c1-3-22(20,21)12-10(13(18)19)15-11(16(12)2)8-6-14-17(7-8)9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,18,19)
InChIKeyIZGYNBSKCWNLBH-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.11
Rot. Bonds5

About 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid

2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid (PubChem CID 162739763) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid
PubChem CID162739763
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid
SMILESCCS(=O)(=O)c1c(C(=O)O)nc(-c2cnn(C3CC3)c2)n1C
InChIInChI=1S/C13H16N4O4S/c1-3-22(20,21)12-10(13(18)19)15-11(16(12)2)8-6-14-17(7-8)9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,18,19)
InChIKeyIZGYNBSKCWNLBH-UHFFFAOYSA-N
XLogP1.11
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid (CID 162739763) is 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid is CCS(=O)(=O)c1c(C(=O)O)nc(-c2cnn(C3CC3)c2)n1C.
What is the InChIKey of 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid?
The InChIKey is IZGYNBSKCWNLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-3-22(20,21)12-10(13(18)19)15-11(16(12)2)8-6-14-17(7-8)9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid?
2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 162739763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).