N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C20H17F6N5O — CID 55602414

IUPACN-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc2c1CCCC2NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C20H17F6N5O/c1-30-16-7-3-6-15(13(16)9-27-30)29-18(32)14-10-28-31(17(14)20(24,25)26)12-5-2-4-11(8-12)19(21,22)23/h2,4-5,8-10,15H,3,6-7H2,1H3,(H,29,32)
InChIKeyUZIXWTXUHCZPOT-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.45
Rot. Bonds3

About N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55602414) has the molecular formula C20H17F6N5O and a molecular weight of 457.38 g/mol. Its IUPAC name is N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55602414
Molecular FormulaC20H17F6N5O
Molecular Weight457.38 g/mol
Exact Mass457.13
IUPAC NameN-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc2c1CCCC2NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C20H17F6N5O/c1-30-16-7-3-6-15(13(16)9-27-30)29-18(32)14-10-28-31(17(14)20(24,25)26)12-5-2-4-11(8-12)19(21,22)23/h2,4-5,8-10,15H,3,6-7H2,1H3,(H,29,32)
InChIKeyUZIXWTXUHCZPOT-UHFFFAOYSA-N
XLogP4.45
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55602414) is N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cn1ncc2c1CCCC2NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is UZIXWTXUHCZPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O/c1-30-16-7-3-6-15(13(16)9-27-30)29-18(32)14-10-28-31(17(14)20(24,25)26)12-5-2-4-11(8-12)19(21,22)23/h2,4-5,8-10,15H,3,6-7H2,1H3,(H,29,32).
What are the key properties of N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 457.38 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55602414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).