4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C15H11BrF4N6O — CID 19268340

IUPAC4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ncn(Cc3cccc(F)c3)n2)c(Br)c1C(F)(F)F
InChIInChI=1S/C15H11BrF4N6O/c1-25-12(15(18,19)20)10(16)11(23-25)13(27)22-14-21-7-26(24-14)6-8-3-2-4-9(17)5-8/h2-5,7H,6H2,1H3,(H,22,24,27)
InChIKeyRFAZUVXYGAUTCW-UHFFFAOYSA-N
MW447.19 g/mol
LogP3.23
Rot. Bonds4

About 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268340) has the molecular formula C15H11BrF4N6O and a molecular weight of 447.19 g/mol. Its IUPAC name is 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268340
Molecular FormulaC15H11BrF4N6O
Molecular Weight447.19 g/mol
Exact Mass446.01
IUPAC Name4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ncn(Cc3cccc(F)c3)n2)c(Br)c1C(F)(F)F
InChIInChI=1S/C15H11BrF4N6O/c1-25-12(15(18,19)20)10(16)11(23-25)13(27)22-14-21-7-26(24-14)6-8-3-2-4-9(17)5-8/h2-5,7H,6H2,1H3,(H,22,24,27)
InChIKeyRFAZUVXYGAUTCW-UHFFFAOYSA-N
XLogP3.23
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268317
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541585
4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481077
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270928
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267746
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532900
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17282112
4-chloro-1-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-5-carboxamide
CID 19477348
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268314
N-(1-benzyl-1,2,4-triazol-3-yl)-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464160
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492393
4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475153

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268340) is 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ncn(Cc3cccc(F)c3)n2)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is RFAZUVXYGAUTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4N6O/c1-25-12(15(18,19)20)10(16)11(23-25)13(27)22-14-21-7-26(24-14)6-8-3-2-4-9(17)5-8/h2-5,7H,6H2,1H3,(H,22,24,27).
What are the key properties of 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 447.19 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).