1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone

C16H22F3N3O — CID 164629923

IUPAC1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
SMILESCn1cc([C@H]2CN(C(=O)CC3(C(F)(F)F)CC3)CC2(C)C)cn1
InChIInChI=1S/C16H22F3N3O/c1-14(2)10-22(9-12(14)11-7-20-21(3)8-11)13(23)6-15(4-5-15)16(17,18)19/h7-8,12H,4-6,9-10H2,1-3H3/t12-/m1/s1
InChIKeyGIXXOWPLZQHNBZ-GFCCVEGCSA-N
MW329.37 g/mol
LogP3.10
Rot. Bonds3

About 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone

1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone (PubChem CID 164629923) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
PubChem CID164629923
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
SMILESCn1cc([C@H]2CN(C(=O)CC3(C(F)(F)F)CC3)CC2(C)C)cn1
InChIInChI=1S/C16H22F3N3O/c1-14(2)10-22(9-12(14)11-7-20-21(3)8-11)13(23)6-15(4-5-15)16(17,18)19/h7-8,12H,4-6,9-10H2,1-3H3/t12-/m1/s1
InChIKeyGIXXOWPLZQHNBZ-GFCCVEGCSA-N
XLogP3.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone?
The IUPAC name of 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone (CID 164629923) is 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone is Cn1cc([C@H]2CN(C(=O)CC3(C(F)(F)F)CC3)CC2(C)C)cn1.
What is the InChIKey of 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone?
The InChIKey is GIXXOWPLZQHNBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-14(2)10-22(9-12(14)11-7-20-21(3)8-11)13(23)6-15(4-5-15)16(17,18)19/h7-8,12H,4-6,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone?
1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone has a molecular weight of 329.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone is sourced from PubChem (CID 164629923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).