[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

C17H18F3N3O2 — CID 94080690

IUPAC[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cc(C(F)(F)F)n(C)n2)cc1
InChIInChI=1S/C17H18F3N3O2/c1-22-15(17(18,19)20)10-13(21-22)16(24)23-9-3-4-14(23)11-5-7-12(25-2)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyLCEKFGNAIKMTSL-AWEZNQCLSA-N
MW353.34 g/mol
LogP3.42
Rot. Bonds3

About [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 94080690) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID94080690
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cc(C(F)(F)F)n(C)n2)cc1
InChIInChI=1S/C17H18F3N3O2/c1-22-15(17(18,19)20)10-13(21-22)16(24)23-9-3-4-14(23)11-5-7-12(25-2)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyLCEKFGNAIKMTSL-AWEZNQCLSA-N
XLogP3.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 93064592
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 50747341
[2-(furan-2-yl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 20895623
[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 22586646
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone
CID 146230060
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(6-methoxyquinolin-2-yl)methanone
CID 42929431
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 146230052
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 51116149
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 32985933
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 93064585

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 94080690) is [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is COc1ccc([C@@H]2CCCN2C(=O)c2cc(C(F)(F)F)n(C)n2)cc1.
What is the InChIKey of [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is LCEKFGNAIKMTSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-22-15(17(18,19)20)10-13(21-22)16(24)23-9-3-4-14(23)11-5-7-12(25-2)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 353.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 94080690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).