N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

C21H17F3N6O2 — CID 19265585

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17F3N6O2/c22-21(23,24)16-7-4-8-17(11-16)32-14-29-10-9-18(27-29)19(31)26-20-25-13-30(28-20)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,26,28,31)
InChIKeySEEZONFEPLQDNQ-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.83
Rot. Bonds7

About N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 19265585) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
PubChem CID19265585
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17F3N6O2/c22-21(23,24)16-7-4-8-17(11-16)32-14-29-10-9-18(27-29)19(31)26-20-25-13-30(28-20)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,26,28,31)
InChIKeySEEZONFEPLQDNQ-UHFFFAOYSA-N
XLogP3.83
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273841
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19285184
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271185
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19268818
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273825
N-(2-cyanophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265544
N-quinolin-8-yl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 35326841
N-(2,3-dimethylphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265372
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273528
1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19273520
N-(2-methylpropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265450
N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19286588

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 19265585) is N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2ccccc2)n1)c1ccn(COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The InChIKey is SEEZONFEPLQDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c22-21(23,24)16-7-4-8-17(11-16)32-14-29-10-9-18(27-29)19(31)26-20-25-13-30(28-20)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,26,28,31).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).