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

C14H25N5O3S — CID 91923121

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1
InChIInChI=1S/C14H25N5O3S/c1-5-18-7-6-12(16-18)14(20)15-13-10-19(23(4,21)22)9-11(13)8-17(2)3/h6-7,11,13H,5,8-10H2,1-4H3,(H,15,20)/t11-,13-/m1/s1
InChIKeyMJBPYOCFBMNVQK-DGCLKSJQSA-N
MW343.45 g/mol
LogP-0.55
Rot. Bonds6

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 91923121) has the molecular formula C14H25N5O3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide
PubChem CID91923121
Molecular FormulaC14H25N5O3S
Molecular Weight343.45 g/mol
Exact Mass343.17
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1
InChIInChI=1S/C14H25N5O3S/c1-5-18-7-6-12(16-18)14(20)15-13-10-19(23(4,21)22)9-11(13)8-17(2)3/h6-7,11,13H,5,8-10H2,1-4H3,(H,15,20)/t11-,13-/m1/s1
InChIKeyMJBPYOCFBMNVQK-DGCLKSJQSA-N
XLogP-0.55
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide (CID 91923121) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is MJBPYOCFBMNVQK-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H25N5O3S/c1-5-18-7-6-12(16-18)14(20)15-13-10-19(23(4,21)22)9-11(13)8-17(2)3/h6-7,11,13H,5,8-10H2,1-4H3,(H,15,20)/t11-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 343.45 g/mol, XLogP of -0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 91923121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).