N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

C18H25N5O — CID 91922829

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1cn[nH]c1
InChIInChI=1S/C18H25N5O/c1-22(2)11-16-12-23(10-14-6-4-3-5-7-14)13-17(16)21-18(24)15-8-19-20-9-15/h3-9,16-17H,10-13H2,1-2H3,(H,19,20)(H,21,24)/t16-,17-/m1/s1
InChIKeyWOJKEMVJUXTDNN-IAGOWNOFSA-N
MW327.43 g/mol
LogP1.20
Rot. Bonds6

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 91922829) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID91922829
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1cn[nH]c1
InChIInChI=1S/C18H25N5O/c1-22(2)11-16-12-23(10-14-6-4-3-5-7-14)13-17(16)21-18(24)15-8-19-20-9-15/h3-9,16-17H,10-13H2,1-2H3,(H,19,20)(H,21,24)/t16-,17-/m1/s1
InChIKeyWOJKEMVJUXTDNN-IAGOWNOFSA-N
XLogP1.20
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide (CID 91922829) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide is CN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1cn[nH]c1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is WOJKEMVJUXTDNN-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H25N5O/c1-22(2)11-16-12-23(10-14-6-4-3-5-7-14)13-17(16)21-18(24)15-8-19-20-9-15/h3-9,16-17H,10-13H2,1-2H3,(H,19,20)(H,21,24)/t16-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 91922829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).