N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide

C13H23N5O3S — CID 91911015

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n[nH]1
InChIInChI=1S/C13H23N5O3S/c1-9-5-11(16-15-9)13(19)14-12-8-18(22(4,20)21)7-10(12)6-17(2)3/h5,10,12H,6-8H2,1-4H3,(H,14,19)(H,15,16)/t10-,12-/m1/s1
InChIKeyNMZOHJDMVDZKMT-ZYHUDNBSSA-N
MW329.43 g/mol
LogP-0.73
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 91911015) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID91911015
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n[nH]1
InChIInChI=1S/C13H23N5O3S/c1-9-5-11(16-15-9)13(19)14-12-8-18(22(4,20)21)7-10(12)6-17(2)3/h5,10,12H,6-8H2,1-4H3,(H,14,19)(H,15,16)/t10-,12-/m1/s1
InChIKeyNMZOHJDMVDZKMT-ZYHUDNBSSA-N
XLogP-0.73
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide (CID 91911015) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n[nH]1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is NMZOHJDMVDZKMT-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-9-5-11(16-15-9)13(19)14-12-8-18(22(4,20)21)7-10(12)6-17(2)3/h5,10,12H,6-8H2,1-4H3,(H,14,19)(H,15,16)/t10-,12-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 329.43 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91911015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).