N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide

C13H26N4O2S — CID 106028644

IUPACN-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCNCc1cn[nH]c1S(=O)(=O)NC(C)CC(C)C
InChIInChI=1S/C13H26N4O2S/c1-5-6-14-8-12-9-15-16-13(12)20(18,19)17-11(4)7-10(2)3/h9-11,14,17H,5-8H2,1-4H3,(H,15,16)
InChIKeyUKVVSNOKWSUFJA-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.62
Rot. Bonds9

About N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide

N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 106028644) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
PubChem CID106028644
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC NameN-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCNCc1cn[nH]c1S(=O)(=O)NC(C)CC(C)C
InChIInChI=1S/C13H26N4O2S/c1-5-6-14-8-12-9-15-16-13(12)20(18,19)17-11(4)7-10(2)3/h9-11,14,17H,5-8H2,1-4H3,(H,15,16)
InChIKeyUKVVSNOKWSUFJA-UHFFFAOYSA-N
XLogP1.62
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(cyclopropylamino)methyl]-N-(4-methylpentan-2-yl)-1H-pyrazole-5-sulfonamide
CID 106028316
N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 115327593
N-(2-methoxypropyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 102701565
N-(2-fluoroethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 114267237
N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106031472
4-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 106080343
N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 115988576
N-(cyclopentylmethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106026928
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106378211
5-methyl-N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106028693
N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106017591
N-(4-methylpiperazin-1-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106075528

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (CID 106028644) is N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is CCCNCc1cn[nH]c1S(=O)(=O)NC(C)CC(C)C.
What is the InChIKey of N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is UKVVSNOKWSUFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-5-6-14-8-12-9-15-16-13(12)20(18,19)17-11(4)7-10(2)3/h9-11,14,17H,5-8H2,1-4H3,(H,15,16).
What are the key properties of N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 302.44 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106028644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).