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

C17H17ClF3N3O — CID 166620287

IUPAC[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)cc1C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O/c1-23-15(17(19,20)21)9-14(22-23)16(25)24-7-6-12(10-24)8-11-2-4-13(18)5-3-11/h2-5,9,12H,6-8,10H2,1H3
InChIKeyWTXYHBYHTVWKBF-UHFFFAOYSA-N
MW371.79 g/mol
LogP3.80
Rot. Bonds3

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

[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 166620287) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID166620287
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)cc1C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O/c1-23-15(17(19,20)21)9-14(22-23)16(25)24-7-6-12(10-24)8-11-2-4-13(18)5-3-11/h2-5,9,12H,6-8,10H2,1H3
InChIKeyWTXYHBYHTVWKBF-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
CID 138008909
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 93064592
2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide
CID 138008808
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19297129
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 71789407
5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid
CID 171710365
(1-ethyl-5-methylpyrazol-3-yl)-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97121185
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 110108164
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279469
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone
CID 138008887
(1-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619910

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 166620287) is [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cn1nc(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)cc1C(F)(F)F.
What is the InChIKey of [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is WTXYHBYHTVWKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c1-23-15(17(19,20)21)9-14(22-23)16(25)24-7-6-12(10-24)8-11-2-4-13(18)5-3-11/h2-5,9,12H,6-8,10H2,1H3.
What are the key properties of [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 371.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 166620287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).