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

C16H15ClF3N3O — CID 50747344

IUPAC[2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCCC2c2ccc(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
InChIKeyDKMOXUFFDMIMEQ-UHFFFAOYSA-N
MW357.76 g/mol
LogP4.07
Rot. Bonds2

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

[2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 50747344) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID50747344
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC Name[2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCCC2c2ccc(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
InChIKeyDKMOXUFFDMIMEQ-UHFFFAOYSA-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

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CID 5163692
Nvs-bet-2
CID 86291792
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CID 86294098
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N-[2-(4-chlorophenyl)ethyl]-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 5214850
(10S)-5-[(4-chlorophenyl)methyl]-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-trien-2-one
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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 50747344) is [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cn1nc(C(=O)N2CCCC2c2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is DKMOXUFFDMIMEQ-UHFFFAOYSA-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.
What are the key properties of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[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 [2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 50747344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).