[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C15H23F3N4O — CID 97026187

IUPAC[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2cnn(CC)c2C(F)(F)F)C[C@H]1N(C)C
InChIInChI=1S/C15H23F3N4O/c1-5-10-8-21(9-12(10)20(3)4)14(23)11-7-19-22(6-2)13(11)15(16,17)18/h7,10,12H,5-6,8-9H2,1-4H3/t10-,12-/m1/s1
InChIKeySRDMOWHBRRIGRB-ZYHUDNBSSA-N
MW332.37 g/mol
LogP2.33
Rot. Bonds4

About [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 97026187) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID97026187
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2cnn(CC)c2C(F)(F)F)C[C@H]1N(C)C
InChIInChI=1S/C15H23F3N4O/c1-5-10-8-21(9-12(10)20(3)4)14(23)11-7-19-22(6-2)13(11)15(16,17)18/h7,10,12H,5-6,8-9H2,1-4H3/t10-,12-/m1/s1
InChIKeySRDMOWHBRRIGRB-ZYHUDNBSSA-N
XLogP2.33
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 97026187) is [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is CC[C@@H]1CN(C(=O)c2cnn(CC)c2C(F)(F)F)C[C@H]1N(C)C.
What is the InChIKey of [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is SRDMOWHBRRIGRB-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-5-10-8-21(9-12(10)20(3)4)14(23)11-7-19-22(6-2)13(11)15(16,17)18/h7,10,12H,5-6,8-9H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 332.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 97026187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).