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

C22H33N5O — CID 91922835

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C22H33N5O/c1-17-12-18(2)27(24-17)11-10-22(28)23-21-16-26(15-20(21)14-25(3)4)13-19-8-6-5-7-9-19/h5-9,12,20-21H,10-11,13-16H2,1-4H3,(H,23,28)/t20-,21-/m1/s1
InChIKeyCUQMLEUDEVMAAF-NHCUHLMSSA-N
MW383.54 g/mol
LogP2.07
Rot. Bonds8

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

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 91922835) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID91922835
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C22H33N5O/c1-17-12-18(2)27(24-17)11-10-22(28)23-21-16-26(15-20(21)14-25(3)4)13-19-8-6-5-7-9-19/h5-9,12,20-21H,10-11,13-16H2,1-4H3,(H,23,28)/t20-,21-/m1/s1
InChIKeyCUQMLEUDEVMAAF-NHCUHLMSSA-N
XLogP2.07
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (CID 91922835) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n(CCC(=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]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is CUQMLEUDEVMAAF-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H33N5O/c1-17-12-18(2)27(24-17)11-10-22(28)23-21-16-26(15-20(21)14-25(3)4)13-19-8-6-5-7-9-19/h5-9,12,20-21H,10-11,13-16H2,1-4H3,(H,23,28)/t20-,21-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 383.54 g/mol, XLogP of 2.07, 8 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]-3-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 91922835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).