3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide

C16H21BrF3N5O — CID 17020811

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1cc(CN(C)C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c(C)n1
InChIInChI=1S/C16H21BrF3N5O/c1-5-24-9-12(10(2)21-24)8-23(4)13(26)6-7-25-11(3)14(17)15(22-25)16(18,19)20/h9H,5-8H2,1-4H3
InChIKeyIPOYHBCLLABMMC-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.55
Rot. Bonds6

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide (PubChem CID 17020811) has the molecular formula C16H21BrF3N5O and a molecular weight of 436.28 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
PubChem CID17020811
Molecular FormulaC16H21BrF3N5O
Molecular Weight436.28 g/mol
Exact Mass435.09
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1cc(CN(C)C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c(C)n1
InChIInChI=1S/C16H21BrF3N5O/c1-5-24-9-12(10(2)21-24)8-23(4)13(26)6-7-25-11(3)14(17)15(22-25)16(18,19)20/h9H,5-8H2,1-4H3
InChIKeyIPOYHBCLLABMMC-UHFFFAOYSA-N
XLogP3.55
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide (CID 17020811) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide is CCn1cc(CN(C)C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c(C)n1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The InChIKey is IPOYHBCLLABMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N5O/c1-5-24-9-12(10(2)21-24)8-23(4)13(26)6-7-25-11(3)14(17)15(22-25)16(18,19)20/h9H,5-8H2,1-4H3.
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide has a molecular weight of 436.28 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 17020811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).