5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide

C19H15BrF4N4O — CID 167515447

IUPAC5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(CBr)c1C(N)=O
InChIInChI=1S/C19H15BrF4N4O/c1-10-17(18(25)29)15(9-20)28(27-10)16-7-11(2-3-26-16)4-12-5-13(19(22,23)24)8-14(21)6-12/h2-3,5-8H,4,9H2,1H3,(H2,25,29)
InChIKeyCEAYDFDEANMLKW-UHFFFAOYSA-N
MW471.25 g/mol
LogP4.32
Rot. Bonds5

About 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide

5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide (PubChem CID 167515447) has the molecular formula C19H15BrF4N4O and a molecular weight of 471.25 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide
PubChem CID167515447
Molecular FormulaC19H15BrF4N4O
Molecular Weight471.25 g/mol
Exact Mass470.04
IUPAC Name5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(CBr)c1C(N)=O
InChIInChI=1S/C19H15BrF4N4O/c1-10-17(18(25)29)15(9-20)28(27-10)16-7-11(2-3-26-16)4-12-5-13(19(22,23)24)8-14(21)6-12/h2-3,5-8H,4,9H2,1H3,(H2,25,29)
InChIKeyCEAYDFDEANMLKW-UHFFFAOYSA-N
XLogP4.32
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide (CID 167515447) is 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide is Cc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(CBr)c1C(N)=O.
What is the InChIKey of 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is CEAYDFDEANMLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4N4O/c1-10-17(18(25)29)15(9-20)28(27-10)16-7-11(2-3-26-16)4-12-5-13(19(22,23)24)8-14(21)6-12/h2-3,5-8H,4,9H2,1H3,(H2,25,29).
What are the key properties of 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide?
5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 471.25 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 167515447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).