1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C17H17ClF3N3O — CID 51548443

IUPAC1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C17H17ClF3N3O/c1-11-9-15(17(19,20)21)22-24(11)10-16(25)23-8-4-7-14(23)12-5-2-3-6-13(12)18/h2-3,5-6,9,14H,4,7-8,10H2,1H3/t14-/m0/s1
InChIKeyVGZLDUPNNDXSGJ-AWEZNQCLSA-N
MW371.79 g/mol
LogP4.23
Rot. Bonds3

About 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 51548443) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID51548443
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C17H17ClF3N3O/c1-11-9-15(17(19,20)21)22-24(11)10-16(25)23-8-4-7-14(23)12-5-2-3-6-13(12)18/h2-3,5-6,9,14H,4,7-8,10H2,1H3/t14-/m0/s1
InChIKeyVGZLDUPNNDXSGJ-AWEZNQCLSA-N
XLogP4.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 51548443) is 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC[C@H]1c1ccccc1Cl.
What is the InChIKey of 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is VGZLDUPNNDXSGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c1-11-9-15(17(19,20)21)22-24(11)10-16(25)23-8-4-7-14(23)12-5-2-3-6-13(12)18/h2-3,5-6,9,14H,4,7-8,10H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 371.79 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 51548443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).