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

C12H24N4O2S — CID 106031472

IUPACN-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCNCc1cn[nH]c1S(=O)(=O)NC(C)(C)CC
InChIInChI=1S/C12H24N4O2S/c1-5-7-13-8-10-9-14-15-11(10)19(17,18)16-12(3,4)6-2/h9,13,16H,5-8H2,1-4H3,(H,14,15)
InChIKeyXPNGXOCOKWNUFX-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.38
Rot. Bonds8

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

N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 106031472) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
PubChem CID106031472
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC NameN-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCNCc1cn[nH]c1S(=O)(=O)NC(C)(C)CC
InChIInChI=1S/C12H24N4O2S/c1-5-7-13-8-10-9-14-15-11(10)19(17,18)16-12(3,4)6-2/h9,13,16H,5-8H2,1-4H3,(H,14,15)
InChIKeyXPNGXOCOKWNUFX-UHFFFAOYSA-N
XLogP1.38
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.38
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

N-(2-fluoroethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 114267237
N-(4-methylpiperazin-1-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106075528
N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106028644
N-(cyclopentylmethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106026928
N-(2-methoxypropyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 102701565
N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 115327593
N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106017591
N-(1H-imidazol-2-ylmethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106069311
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106378211
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 112732597
N-[2-(2,2-difluoroethoxy)ethyl]-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106091908
N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 115988576

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (CID 106031472) is N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is CCCNCc1cn[nH]c1S(=O)(=O)NC(C)(C)CC.
What is the InChIKey of N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is XPNGXOCOKWNUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-5-7-13-8-10-9-14-15-11(10)19(17,18)16-12(3,4)6-2/h9,13,16H,5-8H2,1-4H3,(H,14,15).
What are the key properties of N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 288.42 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106031472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).