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

C20H20ClF3N6O — CID 19570803

IUPACN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide
SMILESCC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C20H20ClF3N6O/c1-12(9-30-16(14-5-6-14)8-17(27-30)20(22,23)24)18(31)26-19-25-11-29(28-19)10-13-3-2-4-15(21)7-13/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,26,28,31)
InChIKeyWKUAFBUVKHRJLS-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.35
Rot. Bonds7

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

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide (PubChem CID 19570803) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide
PubChem CID19570803
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide
SMILESCC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C20H20ClF3N6O/c1-12(9-30-16(14-5-6-14)8-17(27-30)20(22,23)24)18(31)26-19-25-11-29(28-19)10-13-3-2-4-15(21)7-13/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,26,28,31)
InChIKeyWKUAFBUVKHRJLS-UHFFFAOYSA-N
XLogP4.35
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19570781
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-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
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19568663
N-(3-chlorophenyl)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 843342
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267746
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19570481
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
1-[1-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470922

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide (CID 19570803) is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide is CC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide?
The InChIKey is WKUAFBUVKHRJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-12(9-30-16(14-5-6-14)8-17(27-30)20(22,23)24)18(31)26-19-25-11-29(28-19)10-13-3-2-4-15(21)7-13/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,26,28,31).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide?
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 452.87 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 19570803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).