3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C14H20BrF3N4O — CID 35524908

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)CC1
InChIInChI=1S/C14H20BrF3N4O/c1-3-20-6-8-21(9-7-20)11(23)4-5-22-10(2)12(15)13(19-22)14(16,17)18/h3-9H2,1-2H3
InChIKeyUQUROZYTURWLPD-UHFFFAOYSA-N
MW397.24 g/mol
LogP2.53
Rot. Bonds4

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 35524908) has the molecular formula C14H20BrF3N4O and a molecular weight of 397.24 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID35524908
Molecular FormulaC14H20BrF3N4O
Molecular Weight397.24 g/mol
Exact Mass396.08
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)CC1
InChIInChI=1S/C14H20BrF3N4O/c1-3-20-6-8-21(9-7-20)11(23)4-5-22-10(2)12(15)13(19-22)14(16,17)18/h3-9H2,1-2H3
InChIKeyUQUROZYTURWLPD-UHFFFAOYSA-N
XLogP2.53
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 35524908) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)CC1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is UQUROZYTURWLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N4O/c1-3-20-6-8-21(9-7-20)11(23)4-5-22-10(2)12(15)13(19-22)14(16,17)18/h3-9H2,1-2H3.
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 397.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 35524908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).