4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid

C17H19ClFN3O4S — CID 166396291

IUPAC4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NC2(c3ccc(Cl)cc3F)CCCCC2)c1C(=O)O
InChIInChI=1S/C17H19ClFN3O4S/c1-22-15(16(23)24)14(10-20-22)27(25,26)21-17(7-3-2-4-8-17)12-6-5-11(18)9-13(12)19/h5-6,9-10,21H,2-4,7-8H2,1H3,(H,23,24)
InChIKeyMBMWMPOKXBYDKH-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.05
Rot. Bonds5

About 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid

4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166396291) has the molecular formula C17H19ClFN3O4S and a molecular weight of 415.87 g/mol. Its IUPAC name is 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166396291
Molecular FormulaC17H19ClFN3O4S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Name4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NC2(c3ccc(Cl)cc3F)CCCCC2)c1C(=O)O
InChIInChI=1S/C17H19ClFN3O4S/c1-22-15(16(23)24)14(10-20-22)27(25,26)21-17(7-3-2-4-8-17)12-6-5-11(18)9-13(12)19/h5-6,9-10,21H,2-4,7-8H2,1H3,(H,23,24)
InChIKeyMBMWMPOKXBYDKH-UHFFFAOYSA-N
XLogP3.05
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 166396291) is 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(S(=O)(=O)NC2(c3ccc(Cl)cc3F)CCCCC2)c1C(=O)O.
What is the InChIKey of 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is MBMWMPOKXBYDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O4S/c1-22-15(16(23)24)14(10-20-22)27(25,26)21-17(7-3-2-4-8-17)12-6-5-11(18)9-13(12)19/h5-6,9-10,21H,2-4,7-8H2,1H3,(H,23,24).
What are the key properties of 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 415.87 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chloro-2-fluorophenyl)cyclohexyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166396291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).