2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C14H20ClF3N4O — CID 4771147

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C14H20ClF3N4O/c1-4-20-5-7-21(8-6-20)13(23)10(3)22-9(2)11(15)12(19-22)14(16,17)18/h10H,4-8H2,1-3H3
InChIKeyKJBLHHKQFDMRPK-UHFFFAOYSA-N
MW352.79 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 4771147) has the molecular formula C14H20ClF3N4O and a molecular weight of 352.79 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID4771147
Molecular FormulaC14H20ClF3N4O
Molecular Weight352.79 g/mol
Exact Mass352.13
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C14H20ClF3N4O/c1-4-20-5-7-21(8-6-20)13(23)10(3)22-9(2)11(15)12(19-22)14(16,17)18/h10H,4-8H2,1-3H3
InChIKeyKJBLHHKQFDMRPK-UHFFFAOYSA-N
XLogP2.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 4771147) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is KJBLHHKQFDMRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N4O/c1-4-20-5-7-21(8-6-20)13(23)10(3)22-9(2)11(15)12(19-22)14(16,17)18/h10H,4-8H2,1-3H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 352.79 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 4771147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).