5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide

C12H13N5O2S — CID 61111809

IUPAC5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
SMILESCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cn[nH]c1N
InChIInChI=1S/C12H13N5O2S/c1-17(8-10-4-2-3-9(5-10)6-13)20(18,19)11-7-15-16-12(11)14/h2-5,7H,8H2,1H3,(H3,14,15,16)
InChIKeyAEIYEYQRXKLDSV-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.68
Rot. Bonds4

About 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide

5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 61111809) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
PubChem CID61111809
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
SMILESCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cn[nH]c1N
InChIInChI=1S/C12H13N5O2S/c1-17(8-10-4-2-3-9(5-10)6-13)20(18,19)11-7-15-16-12(11)14/h2-5,7H,8H2,1H3,(H3,14,15,16)
InChIKeyAEIYEYQRXKLDSV-UHFFFAOYSA-N
XLogP0.68
TPSA115.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide (CID 61111809) is 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide is CN(Cc1cccc(C#N)c1)S(=O)(=O)c1cn[nH]c1N.
What is the InChIKey of 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is AEIYEYQRXKLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-17(8-10-4-2-3-9(5-10)6-13)20(18,19)11-7-15-16-12(11)14/h2-5,7H,8H2,1H3,(H3,14,15,16).
What are the key properties of 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide?
5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 61111809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).