1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C16H18F3N5O3S — CID 171772184

IUPAC1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)n1cc(NC(=O)c2c(C(F)(F)F)cnn2CC23CCC(C2)C3)cn1
InChIInChI=1S/C16H18F3N5O3S/c1-28(26,27)24-8-11(6-21-24)22-14(25)13-12(16(17,18)19)7-20-23(13)9-15-3-2-10(4-15)5-15/h6-8,10H,2-5,9H2,1H3,(H,22,25)
InChIKeyXHSXTIZTQXMVQF-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.35
Rot. Bonds5

About 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171772184) has the molecular formula C16H18F3N5O3S and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171772184
Molecular FormulaC16H18F3N5O3S
Molecular Weight417.41 g/mol
Exact Mass417.11
IUPAC Name1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)n1cc(NC(=O)c2c(C(F)(F)F)cnn2CC23CCC(C2)C3)cn1
InChIInChI=1S/C16H18F3N5O3S/c1-28(26,27)24-8-11(6-21-24)22-14(25)13-12(16(17,18)19)7-20-23(13)9-15-3-2-10(4-15)5-15/h6-8,10H,2-5,9H2,1H3,(H,22,25)
InChIKeyXHSXTIZTQXMVQF-UHFFFAOYSA-N
XLogP2.35
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171772184) is 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)n1cc(NC(=O)c2c(C(F)(F)F)cnn2CC23CCC(C2)C3)cn1.
What is the InChIKey of 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XHSXTIZTQXMVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3S/c1-28(26,27)24-8-11(6-21-24)22-14(25)13-12(16(17,18)19)7-20-23(13)9-15-3-2-10(4-15)5-15/h6-8,10H,2-5,9H2,1H3,(H,22,25).
What are the key properties of 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171772184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).