1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide

C16H22F3N5O2S — CID 72718605

IUPAC1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C16H22F3N5O2S/c1-10-14(11(2)23(3)21-10)27(25,26)20-8-9-24-13-7-5-4-6-12(13)15(22-24)16(17,18)19/h20H,4-9H2,1-3H3
InChIKeyIRJUWUMNQMCSFG-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.11
Rot. Bonds5

About 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide

1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide (PubChem CID 72718605) has the molecular formula C16H22F3N5O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide
PubChem CID72718605
Molecular FormulaC16H22F3N5O2S
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C16H22F3N5O2S/c1-10-14(11(2)23(3)21-10)27(25,26)20-8-9-24-13-7-5-4-6-12(13)15(22-24)16(17,18)19/h20H,4-9H2,1-3H3
InChIKeyIRJUWUMNQMCSFG-UHFFFAOYSA-N
XLogP2.11
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide (CID 72718605) is 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide?
The InChIKey is IRJUWUMNQMCSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2S/c1-10-14(11(2)23(3)21-10)27(25,26)20-8-9-24-13-7-5-4-6-12(13)15(22-24)16(17,18)19/h20H,4-9H2,1-3H3.
What are the key properties of 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide?
1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide has a molecular weight of 405.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 72718605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).