1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C19H26F3N7O — CID 166320347

IUPAC1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCc2ccn(C)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H26F3N7O/c1-13-10-28(11-15(13)19(20,21)22)18-24-23-16(12-27-7-3-4-17(27)30)29(18)9-6-14-5-8-26(2)25-14/h5,8,13,15H,3-4,6-7,9-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyGMHROGMOLUFWGB-UKRRQHHQSA-N
MW425.46 g/mol
LogP2.01
Rot. Bonds6

About 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 166320347) has the molecular formula C19H26F3N7O and a molecular weight of 425.46 g/mol. Its IUPAC name is 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID166320347
Molecular FormulaC19H26F3N7O
Molecular Weight425.46 g/mol
Exact Mass425.22
IUPAC Name1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCc2ccn(C)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H26F3N7O/c1-13-10-28(11-15(13)19(20,21)22)18-24-23-16(12-27-7-3-4-17(27)30)29(18)9-6-14-5-8-26(2)25-14/h5,8,13,15H,3-4,6-7,9-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyGMHROGMOLUFWGB-UKRRQHHQSA-N
XLogP2.01
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 166320347) is 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCc2ccn(C)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is GMHROGMOLUFWGB-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H26F3N7O/c1-13-10-28(11-15(13)19(20,21)22)18-24-23-16(12-27-7-3-4-17(27)30)29(18)9-6-14-5-8-26(2)25-14/h5,8,13,15H,3-4,6-7,9-12H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 425.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166320347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).