1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide

C12H18N6O2S — CID 106092563

IUPAC1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide
SMILESCNCCCn1cc(S(=O)(=O)NCc2ccncn2)cn1
InChIInChI=1S/C12H18N6O2S/c1-13-4-2-6-18-9-12(8-16-18)21(19,20)17-7-11-3-5-14-10-15-11/h3,5,8-10,13,17H,2,4,6-7H2,1H3
InChIKeyKBEPFSIFVWIRRR-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.24
Rot. Bonds8

About 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide

1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide (PubChem CID 106092563) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide
PubChem CID106092563
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide
SMILESCNCCCn1cc(S(=O)(=O)NCc2ccncn2)cn1
InChIInChI=1S/C12H18N6O2S/c1-13-4-2-6-18-9-12(8-16-18)21(19,20)17-7-11-3-5-14-10-15-11/h3,5,8-10,13,17H,2,4,6-7H2,1H3
InChIKeyKBEPFSIFVWIRRR-UHFFFAOYSA-N
XLogP-0.24
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.24
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-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 106018228
1-[3-(methylamino)propyl]-N-pentylpyrazole-4-sulfonamide
CID 106058189
1-[3-(methylamino)propyl]-N-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 106077484
5-(hydroxymethyl)-1-methyl-N-(pyrimidin-4-ylmethyl)pyrrole-3-sulfonamide
CID 106001980
1-[3-(methylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide
CID 106031715
1-[3-(methylamino)propyl]-N-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-sulfonamide
CID 106081763
5-(aminomethyl)-1-propyl-N-(pyrimidin-4-ylmethyl)pyrrole-3-sulfonamide
CID 106092589
1-ethyl-N-(pyridin-4-ylmethyl)pyrazole-4-sulfonamide
CID 19683256
1-[3-(methylamino)propyl]-N-piperidin-1-ylpyrazole-4-sulfonamide
CID 106075263
4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
CID 106092537
1-[3-(methylamino)propyl]-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazole-4-sulfonamide
CID 106094798
1-[2-(methylamino)ethyl]-N-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-4-sulfonamide
CID 106017953

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide?
The IUPAC name of 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide (CID 106092563) is 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide is CNCCCn1cc(S(=O)(=O)NCc2ccncn2)cn1.
What is the InChIKey of 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide?
The InChIKey is KBEPFSIFVWIRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-13-4-2-6-18-9-12(8-16-18)21(19,20)17-7-11-3-5-14-10-15-11/h3,5,8-10,13,17H,2,4,6-7H2,1H3.
What are the key properties of 1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide?
1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide has a molecular weight of 310.38 g/mol, XLogP of -0.24, 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-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 106092563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).