2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide

C16H22BrF2N5O — CID 17020970

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide
SMILESCCn1cc(C(C)NC(=O)C(C)n2nc(C(F)F)c(Br)c2C)c(C)n1
InChIInChI=1S/C16H22BrF2N5O/c1-6-23-7-12(9(3)21-23)8(2)20-16(25)11(5)24-10(4)13(17)14(22-24)15(18)19/h7-8,11,15H,6H2,1-5H3,(H,20,25)
InChIKeyIDHZSBNEJLXCPY-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.85
Rot. Bonds6

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide (PubChem CID 17020970) has the molecular formula C16H22BrF2N5O and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide
PubChem CID17020970
Molecular FormulaC16H22BrF2N5O
Molecular Weight418.29 g/mol
Exact Mass417.10
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide
SMILESCCn1cc(C(C)NC(=O)C(C)n2nc(C(F)F)c(Br)c2C)c(C)n1
InChIInChI=1S/C16H22BrF2N5O/c1-6-23-7-12(9(3)21-23)8(2)20-16(25)11(5)24-10(4)13(17)14(22-24)15(18)19/h7-8,11,15H,6H2,1-5H3,(H,20,25)
InChIKeyIDHZSBNEJLXCPY-UHFFFAOYSA-N
XLogP3.85
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide (CID 17020970) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide is CCn1cc(C(C)NC(=O)C(C)n2nc(C(F)F)c(Br)c2C)c(C)n1.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide?
The InChIKey is IDHZSBNEJLXCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2N5O/c1-6-23-7-12(9(3)21-23)8(2)20-16(25)11(5)24-10(4)13(17)14(22-24)15(18)19/h7-8,11,15H,6H2,1-5H3,(H,20,25).
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide has a molecular weight of 418.29 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 17020970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).