N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

C21H17BrF2N6O — CID 166391449

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C21H17BrF2N6O/c1-13-19(26-28-30(13)10-14-6-8-16(23)9-7-14)21(31)25-20-17(22)12-29(27-20)11-15-4-2-3-5-18(15)24/h2-9,12H,10-11H2,1H3,(H,25,27,31)
InChIKeyHPIZFDCFNTYLRA-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.17
Rot. Bonds6

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 166391449) has the molecular formula C21H17BrF2N6O and a molecular weight of 487.31 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID166391449
Molecular FormulaC21H17BrF2N6O
Molecular Weight487.31 g/mol
Exact Mass486.06
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C21H17BrF2N6O/c1-13-19(26-28-30(13)10-14-6-8-16(23)9-7-14)21(31)25-20-17(22)12-29(27-20)11-15-4-2-3-5-18(15)24/h2-9,12H,10-11H2,1H3,(H,25,27,31)
InChIKeyHPIZFDCFNTYLRA-UHFFFAOYSA-N
XLogP4.17
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19287518
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19287650
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
CID 19287458
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287684
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19287674
3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498244
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (CID 166391449) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)nnn1Cc1ccc(F)cc1.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is HPIZFDCFNTYLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N6O/c1-13-19(26-28-30(13)10-14-6-8-16(23)9-7-14)21(31)25-20-17(22)12-29(27-20)11-15-4-2-3-5-18(15)24/h2-9,12H,10-11H2,1H3,(H,25,27,31).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 487.31 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 166391449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).