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

C15H11BrF4N6O — CID 19481077

IUPAC4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H11BrF4N6O/c1-25-11(10(16)12(23-25)15(18,19)20)13(27)22-14-21-7-26(24-14)6-8-2-4-9(17)5-3-8/h2-5,7H,6H2,1H3,(H,22,24,27)
InChIKeyZMIZRHQGXOYZAP-UHFFFAOYSA-N
MW447.19 g/mol
LogP3.23
Rot. Bonds4

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

4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481077) has the molecular formula C15H11BrF4N6O and a molecular weight of 447.19 g/mol. Its IUPAC name is 4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19481077
Molecular FormulaC15H11BrF4N6O
Molecular Weight447.19 g/mol
Exact Mass446.01
IUPAC Name4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H11BrF4N6O/c1-25-11(10(16)12(23-25)15(18,19)20)13(27)22-14-21-7-26(24-14)6-8-2-4-9(17)5-3-8/h2-5,7H,6H2,1H3,(H,22,24,27)
InChIKeyZMIZRHQGXOYZAP-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-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268340
4-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498685
4-bromo-1-methyl-N-pyridin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480929
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532570
N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475154
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555892
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
4-bromo-N-(2-fluoro-5-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480984
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19531671
5-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453461
2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19506896

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481077) is 4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ncn(Cc2ccc(F)cc2)n1.
What is the InChIKey of 4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZMIZRHQGXOYZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4N6O/c1-25-11(10(16)12(23-25)15(18,19)20)13(27)22-14-21-7-26(24-14)6-8-2-4-9(17)5-3-8/h2-5,7H,6H2,1H3,(H,22,24,27).
What are the key properties of 4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).