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

C16H15ClF3N3O — CID 93064592

IUPAC[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O/c1-22-14(16(18,19)20)9-12(21-22)15(24)23-8-2-3-13(23)10-4-6-11(17)7-5-10/h4-7,9,13H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyDKMOXUFFDMIMEQ-ZDUSSCGKSA-N
MW357.76 g/mol
LogP4.07
Rot. Bonds2

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

[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 93064592) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID93064592
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC Name[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O/c1-22-14(16(18,19)20)9-12(21-22)15(24)23-8-2-3-13(23)10-4-6-11(17)7-5-10/h4-7,9,13H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyDKMOXUFFDMIMEQ-ZDUSSCGKSA-N
XLogP4.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 94080690
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 93064585
[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
5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
CID 154843204
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612892
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612893
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 166620287
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 42953217
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)methanone
CID 118879403
6-[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 164643258
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 99816463

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 93064592) is [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cn1nc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is DKMOXUFFDMIMEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15ClF3N3O/c1-22-14(16(18,19)20)9-12(21-22)15(24)23-8-2-3-13(23)10-4-6-11(17)7-5-10/h4-7,9,13H,2-3,8H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 357.76 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 93064592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).