1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

C15H18F3N5O — CID 138020192

IUPAC1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
SMILESCn1ccnc1C1CCN(C(=O)Cc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C15H18F3N5O/c1-21-7-4-19-14(21)11-2-5-22(9-11)13(24)8-12-3-6-23(20-12)10-15(16,17)18/h3-4,6-7,11H,2,5,8-10H2,1H3
InChIKeySZXUSQIMSQOHOE-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.74
Rot. Bonds4

About 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (PubChem CID 138020192) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
PubChem CID138020192
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
SMILESCn1ccnc1C1CCN(C(=O)Cc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C15H18F3N5O/c1-21-7-4-19-14(21)11-2-5-22(9-11)13(24)8-12-3-6-23(20-12)10-15(16,17)18/h3-4,6-7,11H,2,5,8-10H2,1H3
InChIKeySZXUSQIMSQOHOE-UHFFFAOYSA-N
XLogP1.74
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (CID 138020192) is 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is Cn1ccnc1C1CCN(C(=O)Cc2ccn(CC(F)(F)F)n2)C1.
What is the InChIKey of 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The InChIKey is SZXUSQIMSQOHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-21-7-4-19-14(21)11-2-5-22(9-11)13(24)8-12-3-6-23(20-12)10-15(16,17)18/h3-4,6-7,11H,2,5,8-10H2,1H3.
What are the key properties of 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone has a molecular weight of 341.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 138020192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).