1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide

C15H12ClF3N6O — CID 53324216

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide
SMILESCn1ccc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)nn2)n1
InChIInChI=1S/C15H12ClF3N6O/c1-24-5-4-13(22-24)20-14(26)12-8-25(23-21-12)7-9-2-3-11(16)10(6-9)15(17,18)19/h2-6,8H,7H2,1H3,(H,20,22,26)
InChIKeyZRBNOTIGSBWAMK-UHFFFAOYSA-N
MW384.75 g/mol
LogP2.98
Rot. Bonds4

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide (PubChem CID 53324216) has the molecular formula C15H12ClF3N6O and a molecular weight of 384.75 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide
PubChem CID53324216
Molecular FormulaC15H12ClF3N6O
Molecular Weight384.75 g/mol
Exact Mass384.07
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide
SMILESCn1ccc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)nn2)n1
InChIInChI=1S/C15H12ClF3N6O/c1-24-5-4-13(22-24)20-14(26)12-8-25(23-21-12)7-9-2-3-11(16)10(6-9)15(17,18)19/h2-6,8H,7H2,1H3,(H,20,22,26)
InChIKeyZRBNOTIGSBWAMK-UHFFFAOYSA-N
XLogP2.98
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azetidine-1-carbonyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 165415319
N-(1-methyl-1H-pyrazol-3-yl)-1-(3-(trifluoromethyl)benzyl)-1H-imidazole-4-carboxamide
CID 51346909
1-(4-chloro-3-(trifluoromethyl)benzyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxamide
CID 51346910
1-(4-chloro-3-(trifluoromethyl)benzyl)-N-(1-methyl-1H-1,2,4-triazol-3-yl)-1H-imidazole-4-carboxamide
CID 53321552
1-(2-chlorophenethyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxamide
CID 53321553
1-(3-chlorobenzyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxamide
CID 53324214
1-(4-chloro-3-(trifluoromethyl)benzyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-pyrazole-4-carboxamide
CID 53324215
N-(1-methyl-1H-pyrazol-3-yl)-1-(3-(trifluoromethyl)benzyl)-1H-pyrazole-3-carboxamide
CID 53324217
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 3677514
N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1-(difluoromethyl)-1H-pyrazole-5-carboxamide
CID 46996971
N-[1-(2-chloro-4-fluorobenzyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 4773476
(2E)-N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide
CID 5786988

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide (CID 53324216) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide is Cn1ccc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)nn2)n1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide?
The InChIKey is ZRBNOTIGSBWAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N6O/c1-24-5-4-13(22-24)20-14(26)12-8-25(23-21-12)7-9-2-3-11(16)10(6-9)15(17,18)19/h2-6,8H,7H2,1H3,(H,20,22,26).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide has a molecular weight of 384.75 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methylpyrazol-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 53324216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).