(4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C22H22F3N3O2 — CID 58255310

IUPAC(4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(-c2ccnn2C)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H22F3N3O2/c1-15(20-8-7-19(13-26-20)30-14-22(23,24)25)11-18(29)12-16-3-5-17(6-4-16)21-9-10-27-28(21)2/h3-10,13,15H,11-12,14H2,1-2H3/t15-/m0/s1
InChIKeyJTMPXDGYXCTFAV-HNNXBMFYSA-N
MW417.43 g/mol
LogP4.73
Rot. Bonds8

About (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255310) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255310
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(-c2ccnn2C)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H22F3N3O2/c1-15(20-8-7-19(13-26-20)30-14-22(23,24)25)11-18(29)12-16-3-5-17(6-4-16)21-9-10-27-28(21)2/h3-10,13,15H,11-12,14H2,1-2H3/t15-/m0/s1
InChIKeyJTMPXDGYXCTFAV-HNNXBMFYSA-N
XLogP4.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255310) is (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1ccc(-c2ccnn2C)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is JTMPXDGYXCTFAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15(20-8-7-19(13-26-20)30-14-22(23,24)25)11-18(29)12-16-3-5-17(6-4-16)21-9-10-27-28(21)2/h3-10,13,15H,11-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 417.43 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(2-methylpyrazol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).