3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide

C20H20F4N6O — CID 19570781

IUPAC3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H20F4N6O/c1-12(9-30-16(14-4-5-14)8-17(27-30)20(22,23)24)18(31)26-19-25-11-29(28-19)10-13-2-6-15(21)7-3-13/h2-3,6-8,11-12,14H,4-5,9-10H2,1H3,(H,26,28,31)
InChIKeyAGWZMLUSGHKRTB-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.83
Rot. Bonds7

About 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide (PubChem CID 19570781) has the molecular formula C20H20F4N6O and a molecular weight of 436.41 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
PubChem CID19570781
Molecular FormulaC20H20F4N6O
Molecular Weight436.41 g/mol
Exact Mass436.16
IUPAC Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H20F4N6O/c1-12(9-30-16(14-4-5-14)8-17(27-30)20(22,23)24)18(31)26-19-25-11-29(28-19)10-13-2-6-15(21)7-3-13/h2-3,6-8,11-12,14H,4-5,9-10H2,1H3,(H,26,28,31)
InChIKeyAGWZMLUSGHKRTB-UHFFFAOYSA-N
XLogP3.83
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide
CID 19570803
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide
CID 19570776
N-(4-acetylphenyl)-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide
CID 19570636
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19531671
2-methyl-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566540
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-N-(1-phenylethyl)propanamide
CID 19570652
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19526311
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 4765958
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-2-methylphenyl]-2-methylpropanamide
CID 19570766
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19540090
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
CID 19540139
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 843513

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide (CID 19570781) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide is CC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)Nc1ncn(Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The InChIKey is AGWZMLUSGHKRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O/c1-12(9-30-16(14-4-5-14)8-17(27-30)20(22,23)24)18(31)26-19-25-11-29(28-19)10-13-2-6-15(21)7-3-13/h2-3,6-8,11-12,14H,4-5,9-10H2,1H3,(H,26,28,31).
What are the key properties of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide has a molecular weight of 436.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 19570781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).