(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide

C17H27N7O — CID 154800186

IUPAC(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide
SMILESCc1c([C@H]2CN(Cc3ncnn3CC(C)C)C[C@@H]2C(N)=O)cnn1C
InChIInChI=1S/C17H27N7O/c1-11(2)6-24-16(19-10-21-24)9-23-7-14(15(8-23)17(18)25)13-5-20-22(4)12(13)3/h5,10-11,14-15H,6-9H2,1-4H3,(H2,18,25)/t14-,15+/m1/s1
InChIKeyQBENZZZZEZJSLN-CABCVRRESA-N
MW345.45 g/mol
LogP0.68
Rot. Bonds6

About (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 154800186) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID154800186
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide
SMILESCc1c([C@H]2CN(Cc3ncnn3CC(C)C)C[C@@H]2C(N)=O)cnn1C
InChIInChI=1S/C17H27N7O/c1-11(2)6-24-16(19-10-21-24)9-23-7-14(15(8-23)17(18)25)13-5-20-22(4)12(13)3/h5,10-11,14-15H,6-9H2,1-4H3,(H2,18,25)/t14-,15+/m1/s1
InChIKeyQBENZZZZEZJSLN-CABCVRRESA-N
XLogP0.68
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide (CID 154800186) is (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide is Cc1c([C@H]2CN(Cc3ncnn3CC(C)C)C[C@@H]2C(N)=O)cnn1C.
What is the InChIKey of (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is QBENZZZZEZJSLN-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N7O/c1-11(2)6-24-16(19-10-21-24)9-23-7-14(15(8-23)17(18)25)13-5-20-22(4)12(13)3/h5,10-11,14-15H,6-9H2,1-4H3,(H2,18,25)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 154800186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).