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

C14H19ClF3N3O — CID 4771715

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1CCCCC1C
InChIInChI=1S/C14H19ClF3N3O/c1-9-5-3-4-7-20(9)11(22)6-8-21-10(2)12(15)13(19-21)14(16,17)18/h9H,3-8H2,1-2H3
InChIKeyVQMBUBJRSFPFSL-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.65
Rot. Bonds3

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one (PubChem CID 4771715) has the molecular formula C14H19ClF3N3O and a molecular weight of 337.77 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one
PubChem CID4771715
Molecular FormulaC14H19ClF3N3O
Molecular Weight337.77 g/mol
Exact Mass337.12
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1CCCCC1C
InChIInChI=1S/C14H19ClF3N3O/c1-9-5-3-4-7-20(9)11(22)6-8-21-10(2)12(15)13(19-21)14(16,17)18/h9H,3-8H2,1-2H3
InChIKeyVQMBUBJRSFPFSL-UHFFFAOYSA-N
XLogP3.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one (CID 4771715) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1CCCCC1C.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one?
The InChIKey is VQMBUBJRSFPFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3O/c1-9-5-3-4-7-20(9)11(22)6-8-21-10(2)12(15)13(19-21)14(16,17)18/h9H,3-8H2,1-2H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one has a molecular weight of 337.77 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 4771715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).