1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide

C12H20N6O2S — CID 106018228

IUPAC1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
SMILESCNCCCn1cc(S(=O)(=O)NCc2cnn(C)c2)cn1
InChIInChI=1S/C12H20N6O2S/c1-13-4-3-5-18-10-12(8-15-18)21(19,20)16-7-11-6-14-17(2)9-11/h6,8-10,13,16H,3-5,7H2,1-2H3
InChIKeyBGNBKKGWMNHUGS-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.30
Rot. Bonds8

About 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide

1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide (PubChem CID 106018228) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
PubChem CID106018228
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
SMILESCNCCCn1cc(S(=O)(=O)NCc2cnn(C)c2)cn1
InChIInChI=1S/C12H20N6O2S/c1-13-4-3-5-18-10-12(8-15-18)21(19,20)16-7-11-6-14-17(2)9-11/h6,8-10,13,16H,3-5,7H2,1-2H3
InChIKeyBGNBKKGWMNHUGS-UHFFFAOYSA-N
XLogP-0.30
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 106018180
3-[4-[(1-methylpyrazol-4-yl)methylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 61349658
1-[3-(methylamino)propyl]-N-pentylpyrazole-4-sulfonamide
CID 106058189
1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide
CID 106092563
1-[3-(methylamino)propyl]-N-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 106077484
1-[3-(methylamino)propyl]-N-piperidin-1-ylpyrazole-4-sulfonamide
CID 106075263
1-[3-(methylamino)propyl]-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazole-4-sulfonamide
CID 106094798
N-(cyclobutylmethyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 114138246
5-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]thiophene-3-sulfonamide
CID 106018213
6-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62158685
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018256
4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61348717

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide (CID 106018228) is 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide is CNCCCn1cc(S(=O)(=O)NCc2cnn(C)c2)cn1.
What is the InChIKey of 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide?
The InChIKey is BGNBKKGWMNHUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-13-4-3-5-18-10-12(8-15-18)21(19,20)16-7-11-6-14-17(2)9-11/h6,8-10,13,16H,3-5,7H2,1-2H3.
What are the key properties of 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide?
1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide has a molecular weight of 312.40 g/mol, XLogP of -0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 106018228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).