N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide

C13H26N4O3S — CID 106080380

IUPACN-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
SMILESCCCCOCCCNS(=O)(=O)c1c(CNC)n[nH]c1C
InChIInChI=1S/C13H26N4O3S/c1-4-5-8-20-9-6-7-15-21(18,19)13-11(2)16-17-12(13)10-14-3/h14-15H,4-10H2,1-3H3,(H,16,17)
InChIKeyAQAVMDLDVRMPPE-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.92
Rot. Bonds11

About N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide

N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide (PubChem CID 106080380) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
PubChem CID106080380
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC NameN-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
SMILESCCCCOCCCNS(=O)(=O)c1c(CNC)n[nH]c1C
InChIInChI=1S/C13H26N4O3S/c1-4-5-8-20-9-6-7-15-21(18,19)13-11(2)16-17-12(13)10-14-3/h14-15H,4-10H2,1-3H3,(H,16,17)
InChIKeyAQAVMDLDVRMPPE-UHFFFAOYSA-N
XLogP0.92
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.92
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

N-[2-(dimethylamino)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
CID 106032316
5-methyl-3-(methylaminomethyl)-N-[3-(triazol-1-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 106076996
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
N',N',5-trimethyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonohydrazide
CID 106074682
N-(1-methoxypentan-2-yl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
CID 106068450
N-(3-butoxypropyl)-2-methyl-5-(methylaminomethyl)furan-3-sulfonamide
CID 106080376
N-hexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43402443
N-(3-butoxypropyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 32937382
4-methyl-2-(methylaminomethyl)-N-(3-propoxypropyl)thiophene-3-sulfonamide
CID 106074140
5-methyl-3-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]-1H-pyrazole-4-sulfonamide
CID 106093156
5-methyl-3-(methylaminomethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 107649220
5-methyl-3-(methylaminomethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 106411035

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide (CID 106080380) is N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide is CCCCOCCCNS(=O)(=O)c1c(CNC)n[nH]c1C.
What is the InChIKey of N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is AQAVMDLDVRMPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-4-5-8-20-9-6-7-15-21(18,19)13-11(2)16-17-12(13)10-14-3/h14-15H,4-10H2,1-3H3,(H,16,17).
What are the key properties of N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide?
N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 318.44 g/mol, XLogP of 0.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106080380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).