3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide

C12H25N5O2S — CID 106095133

IUPAC3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CN)c1S(=O)(=O)NCCCN(C)C(C)C
InChIInChI=1S/C12H25N5O2S/c1-9(2)17(4)7-5-6-14-20(18,19)12-10(3)15-16-11(12)8-13/h9,14H,5-8,13H2,1-4H3,(H,15,16)
InChIKeyVRSNEMKZEBKQSY-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.19
Rot. Bonds8

About 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide

3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide (PubChem CID 106095133) has the molecular formula C12H25N5O2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide
PubChem CID106095133
Molecular FormulaC12H25N5O2S
Molecular Weight303.43 g/mol
Exact Mass303.17
IUPAC Name3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CN)c1S(=O)(=O)NCCCN(C)C(C)C
InChIInChI=1S/C12H25N5O2S/c1-9(2)17(4)7-5-6-14-20(18,19)12-10(3)15-16-11(12)8-13/h9,14H,5-8,13H2,1-4H3,(H,15,16)
InChIKeyVRSNEMKZEBKQSY-UHFFFAOYSA-N
XLogP0.19
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-5-methyl-N-(7-methyloctyl)-1H-pyrazole-4-sulfonamide
CID 107818668
3-(aminomethyl)-N-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106055948
3-(aminomethyl)-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106035205
N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 114133349
3-(aminomethyl)-N-[2-[ethyl(propyl)amino]ethyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106094251
N-[2-(dimethylamino)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
CID 106032316
3-(aminomethyl)-N-(2-imidazol-1-ylethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106018151
3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide
CID 106002472
3-(aminomethyl)-5-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 106064166
3-(aminomethyl)-5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 106085795
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
3-(aminomethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 79238081

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide (CID 106095133) is 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide is Cc1[nH]nc(CN)c1S(=O)(=O)NCCCN(C)C(C)C.
What is the InChIKey of 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is VRSNEMKZEBKQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5O2S/c1-9(2)17(4)7-5-6-14-20(18,19)12-10(3)15-16-11(12)8-13/h9,14H,5-8,13H2,1-4H3,(H,15,16).
What are the key properties of 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide?
3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 303.43 g/mol, XLogP of 0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106095133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).