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

C17H15BrClF3N6O — CID 19532602

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H15BrClF3N6O/c1-9-13(18)14(17(20,21)22)25-28(9)10(2)15(29)24-16-23-8-27(26-16)7-11-5-3-4-6-12(11)19/h3-6,8,10H,7H2,1-2H3,(H,24,26,29)
InChIKeyRNNHUJLPKSDSOF-UHFFFAOYSA-N
MW491.70 g/mol
LogP4.47
Rot. Bonds5

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19532602) has the molecular formula C17H15BrClF3N6O and a molecular weight of 491.70 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19532602
Molecular FormulaC17H15BrClF3N6O
Molecular Weight491.70 g/mol
Exact Mass490.01
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H15BrClF3N6O/c1-9-13(18)14(17(20,21)22)25-28(9)10(2)15(29)24-16-23-8-27(26-16)7-11-5-3-4-6-12(11)19/h3-6,8,10H,7H2,1-2H3,(H,24,26,29)
InChIKeyRNNHUJLPKSDSOF-UHFFFAOYSA-N
XLogP4.47
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532570
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19532640
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19532561
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19531688
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537970
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19535541
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 45154060
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532900
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19532035
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19531671
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)propanamide
CID 19532486

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19532602) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1ncn(Cc2ccccc2Cl)n1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is RNNHUJLPKSDSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF3N6O/c1-9-13(18)14(17(20,21)22)25-28(9)10(2)15(29)24-16-23-8-27(26-16)7-11-5-3-4-6-12(11)19/h3-6,8,10H,7H2,1-2H3,(H,24,26,29).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 491.70 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19532602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).