N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C21H31N5O — CID 91910930

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C21H31N5O/c1-16-10-17(2)26(23-16)15-21(27)22-20-14-25(13-19(20)12-24(3)4)11-18-8-6-5-7-9-18/h5-10,19-20H,11-15H2,1-4H3,(H,22,27)/t19-,20-/m1/s1
InChIKeyVESKIFIAZIUSNE-WOJBJXKFSA-N
MW369.51 g/mol
LogP1.68
Rot. Bonds7

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 91910930) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID91910930
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C21H31N5O/c1-16-10-17(2)26(23-16)15-21(27)22-20-14-25(13-19(20)12-24(3)4)11-18-8-6-5-7-9-18/h5-10,19-20H,11-15H2,1-4H3,(H,22,27)/t19-,20-/m1/s1
InChIKeyVESKIFIAZIUSNE-WOJBJXKFSA-N
XLogP1.68
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 91910930) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CN(C)C)n1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is VESKIFIAZIUSNE-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16-10-17(2)26(23-16)15-21(27)22-20-14-25(13-19(20)12-24(3)4)11-18-8-6-5-7-9-18/h5-10,19-20H,11-15H2,1-4H3,(H,22,27)/t19-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 369.51 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 91910930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).