1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

C17H17ClF3N3O — CID 130387978

IUPAC1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C2CCN(C(=O)C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H17ClF3N3O/c1-11-10-15(24(22-11)14-4-2-13(18)3-5-14)12-6-8-23(9-7-12)16(25)17(19,20)21/h2-5,10,12H,6-9H2,1H3
InChIKeyPXNUUKRIRIQKLG-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.10
Rot. Bonds2

About 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 130387978) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID130387978
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C2CCN(C(=O)C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H17ClF3N3O/c1-11-10-15(24(22-11)14-4-2-13(18)3-5-14)12-6-8-23(9-7-12)16(25)17(19,20)21/h2-5,10,12H,6-9H2,1H3
InChIKeyPXNUUKRIRIQKLG-UHFFFAOYSA-N
XLogP4.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 130387978) is 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is Cc1cc(C2CCN(C(=O)C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is PXNUUKRIRIQKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c1-11-10-15(24(22-11)14-4-2-13(18)3-5-14)12-6-8-23(9-7-12)16(25)17(19,20)21/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 371.79 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 130387978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).