1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C18H19F3N4O3S — CID 171772230

IUPAC1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)cnn2CC2CC3(CC3)C2)c1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)14-9-23-25(10-11-7-17(8-11)4-5-17)15(14)16(26)24-12-2-1-3-13(6-12)29(22,27)28/h1-3,6,9,11H,4-5,7-8,10H2,(H,24,26)(H2,22,27,28)
InChIKeyBQSFKZVZLVYUMG-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.99
Rot. Bonds5

About 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171772230) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171772230
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)cnn2CC2CC3(CC3)C2)c1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)14-9-23-25(10-11-7-17(8-11)4-5-17)15(14)16(26)24-12-2-1-3-13(6-12)29(22,27)28/h1-3,6,9,11H,4-5,7-8,10H2,(H,24,26)(H2,22,27,28)
InChIKeyBQSFKZVZLVYUMG-UHFFFAOYSA-N
XLogP2.99
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171772230) is 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is NS(=O)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)cnn2CC2CC3(CC3)C2)c1.
What is the InChIKey of 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BQSFKZVZLVYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c19-18(20,21)14-9-23-25(10-11-7-17(8-11)4-5-17)15(14)16(26)24-12-2-1-3-13(6-12)29(22,27)28/h1-3,6,9,11H,4-5,7-8,10H2,(H,24,26)(H2,22,27,28).
What are the key properties of 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171772230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).