1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid

C16H17N5O4S — CID 167937136

IUPAC1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid
SMILESCn1cc(NS(=O)(=O)c2ccnn2CCc2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C16H17N5O4S/c1-20-11-13(15(18-20)16(22)23)19-26(24,25)14-7-9-17-21(14)10-8-12-5-3-2-4-6-12/h2-7,9,11,19H,8,10H2,1H3,(H,22,23)
InChIKeyFJZCNDFWTQTHIS-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.36
Rot. Bonds7

About 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid

1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid (PubChem CID 167937136) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid
PubChem CID167937136
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid
SMILESCn1cc(NS(=O)(=O)c2ccnn2CCc2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C16H17N5O4S/c1-20-11-13(15(18-20)16(22)23)19-26(24,25)14-7-9-17-21(14)10-8-12-5-3-2-4-6-12/h2-7,9,11,19H,8,10H2,1H3,(H,22,23)
InChIKeyFJZCNDFWTQTHIS-UHFFFAOYSA-N
XLogP1.36
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid (CID 167937136) is 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid is Cn1cc(NS(=O)(=O)c2ccnn2CCc2ccccc2)c(C(=O)O)n1.
What is the InChIKey of 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid?
The InChIKey is FJZCNDFWTQTHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-20-11-13(15(18-20)16(22)23)19-26(24,25)14-7-9-17-21(14)10-8-12-5-3-2-4-6-12/h2-7,9,11,19H,8,10H2,1H3,(H,22,23).
What are the key properties of 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid?
1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid has a molecular weight of 375.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylamino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 167937136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).