3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide

C17H18BrF3N4O2 — CID 4774177

IUPAC3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide
SMILESCc1cc(C)n(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c(=O)c1
InChIInChI=1S/C17H18BrF3N4O2/c1-9-7-10(2)25(13(27)8-9)22-12(26)5-6-24-15(11-3-4-11)14(18)16(23-24)17(19,20)21/h7-8,11H,3-6H2,1-2H3,(H,22,26)
InChIKeyFTHVNWUDKOQIQI-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.48
Rot. Bonds5

About 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide (PubChem CID 4774177) has the molecular formula C17H18BrF3N4O2 and a molecular weight of 447.26 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide
PubChem CID4774177
Molecular FormulaC17H18BrF3N4O2
Molecular Weight447.26 g/mol
Exact Mass446.06
IUPAC Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide
SMILESCc1cc(C)n(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c(=O)c1
InChIInChI=1S/C17H18BrF3N4O2/c1-9-7-10(2)25(13(27)8-9)22-12(26)5-6-24-15(11-3-4-11)14(18)16(23-24)17(19,20)21/h7-8,11H,3-6H2,1-2H3,(H,22,26)
InChIKeyFTHVNWUDKOQIQI-UHFFFAOYSA-N
XLogP3.48
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide?
The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide (CID 4774177) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide.
What is the SMILES notation for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide?
The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide is Cc1cc(C)n(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c(=O)c1.
What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide?
The InChIKey is FTHVNWUDKOQIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O2/c1-9-7-10(2)25(13(27)8-9)22-12(26)5-6-24-15(11-3-4-11)14(18)16(23-24)17(19,20)21/h7-8,11H,3-6H2,1-2H3,(H,22,26).
What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide?
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide has a molecular weight of 447.26 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)propanamide is sourced from PubChem (CID 4774177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).