1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide

C22H25F3N6O — CID 100654146

IUPAC1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide
SMILESCc1c(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N6O/c1-13-19(27-29-30(13)12-14-5-9-16(10-6-14)22(23,24)25)26-20(32)17-11-18(15-7-8-15)31(28-17)21(2,3)4/h5-6,9-11,15H,7-8,12H2,1-4H3,(H,26,32)
InChIKeyFLEKJQGWBYHJBU-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.73
Rot. Bonds5

About 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide

1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide (PubChem CID 100654146) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide
PubChem CID100654146
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide
SMILESCc1c(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N6O/c1-13-19(27-29-30(13)12-14-5-9-16(10-6-14)22(23,24)25)26-20(32)17-11-18(15-7-8-15)31(28-17)21(2,3)4/h5-6,9-11,15H,7-8,12H2,1-4H3,(H,26,32)
InChIKeyFLEKJQGWBYHJBU-UHFFFAOYSA-N
XLogP4.73
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
CID 155945824
1-tert-butyl-5-cyclopropyl-N-[2-(ethylamino)ethyl]pyrazole-3-carboxamide
CID 119504913
1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 49008360
N-(2-amino-2-oxoethyl)-1-tert-butyl-N-cyclopentyl-5-cyclopropylpyrazole-3-carboxamide
CID 56817946
N-[2-(2-aminoethylcarbamoyl)phenyl]-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide;hydrochloride
CID 120603995
1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide
CID 111436087
N-(3-aminobutyl)-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide;hydrochloride
CID 119495118
(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
CID 94583065
1-tert-butyl-5-cyclopropyl-N-[(3-hydroxycyclohexyl)methyl]pyrazole-3-carboxamide
CID 111460279
1-tert-butyl-5-cyclopropyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazole-3-carboxamide
CID 75469389
2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071746
2-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-2-cyclopropylacetic acid
CID 119214078

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide (CID 100654146) is 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide is Cc1c(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)nnn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide?
The InChIKey is FLEKJQGWBYHJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-13-19(27-29-30(13)12-14-5-9-16(10-6-14)22(23,24)25)26-20(32)17-11-18(15-7-8-15)31(28-17)21(2,3)4/h5-6,9-11,15H,7-8,12H2,1-4H3,(H,26,32).
What are the key properties of 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide?
1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 100654146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).