[5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone

C12H15ClF3N3O — CID 138015184

IUPAC[5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2nn(C)c(Cl)c2C(F)(F)F)C1
InChIInChI=1S/C12H15ClF3N3O/c1-7-4-3-5-19(6-7)11(20)9-8(12(14,15)16)10(13)18(2)17-9/h7H,3-6H2,1-2H3
InChIKeyIKEDUXKBIUPHOW-UHFFFAOYSA-N
MW309.72 g/mol
LogP2.96
Rot. Bonds1

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

[5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 138015184) has the molecular formula C12H15ClF3N3O and a molecular weight of 309.72 g/mol. Its IUPAC name is [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID138015184
Molecular FormulaC12H15ClF3N3O
Molecular Weight309.72 g/mol
Exact Mass309.09
IUPAC Name[5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2nn(C)c(Cl)c2C(F)(F)F)C1
InChIInChI=1S/C12H15ClF3N3O/c1-7-4-3-5-19(6-7)11(20)9-8(12(14,15)16)10(13)18(2)17-9/h7H,3-6H2,1-2H3
InChIKeyIKEDUXKBIUPHOW-UHFFFAOYSA-N
XLogP2.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone (CID 138015184) is [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2nn(C)c(Cl)c2C(F)(F)F)C1.
What is the InChIKey of [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is IKEDUXKBIUPHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O/c1-7-4-3-5-19(6-7)11(20)9-8(12(14,15)16)10(13)18(2)17-9/h7H,3-6H2,1-2H3.
What are the key properties of [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone?
[5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 309.72 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 138015184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).