2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid

C13H17N5O4S — CID 166400012

IUPAC2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CNS(=O)(=O)c1ccnn1CC1CC1
InChIInChI=1S/C13H17N5O4S/c1-17-10(13(19)20)6-14-11(17)7-16-23(21,22)12-4-5-15-18(12)8-9-2-3-9/h4-6,9,16H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyDRFXFESMUCIMES-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.20
Rot. Bonds7

About 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid

2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 166400012) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid
PubChem CID166400012
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CNS(=O)(=O)c1ccnn1CC1CC1
InChIInChI=1S/C13H17N5O4S/c1-17-10(13(19)20)6-14-11(17)7-16-23(21,22)12-4-5-15-18(12)8-9-2-3-9/h4-6,9,16H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyDRFXFESMUCIMES-UHFFFAOYSA-N
XLogP0.20
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid (CID 166400012) is 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CNS(=O)(=O)c1ccnn1CC1CC1.
What is the InChIKey of 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is DRFXFESMUCIMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-17-10(13(19)20)6-14-11(17)7-16-23(21,22)12-4-5-15-18(12)8-9-2-3-9/h4-6,9,16H,2-3,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid?
2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 339.38 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cyclopropylmethyl)pyrazol-3-yl]sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 166400012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).