5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide

C13H26N4O3S — CID 106077561

IUPAC5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
SMILESCCCNCc1c(S(=O)(=O)NCCOC(C)C)n[nH]c1C
InChIInChI=1S/C13H26N4O3S/c1-5-6-14-9-12-11(4)16-17-13(12)21(18,19)15-7-8-20-10(2)3/h10,14-15H,5-9H2,1-4H3,(H,16,17)
InChIKeyQRCBHKXAEPBILZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.92
Rot. Bonds10

About 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide

5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide (PubChem CID 106077561) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
PubChem CID106077561
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
SMILESCCCNCc1c(S(=O)(=O)NCCOC(C)C)n[nH]c1C
InChIInChI=1S/C13H26N4O3S/c1-5-6-14-9-12-11(4)16-17-13(12)21(18,19)15-7-8-20-10(2)3/h10,14-15H,5-9H2,1-4H3,(H,16,17)
InChIKeyQRCBHKXAEPBILZ-UHFFFAOYSA-N
XLogP0.92
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
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

5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106059200
5-methyl-N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106028693
N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106055423
N-(2-ethoxyethyl)-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 114137677
N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 81064184
5-methyl-4-(propylaminomethyl)-N-pyridin-2-yl-1H-pyrazole-3-sulfonamide
CID 106082529
4-(ethylaminomethyl)-5-methyl-N-(3-methylbutan-2-yl)-1H-pyrazole-3-sulfonamide
CID 106029941
4-(ethylaminomethyl)-5-methyl-N-(4-methylpentan-2-yl)-1H-pyrazole-3-sulfonamide
CID 106028545
4-(ethylaminomethyl)-5-methyl-N-(2-methylpentan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106018854
N-(2-ethoxypropyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 114135418
4-(ethylaminomethyl)-5-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-3-sulfonamide
CID 106411271
5-methyl-N-(2-propan-2-yloxyethyl)-1H-pyrazole-4-sulfonamide
CID 104600711

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide (CID 106077561) is 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide is CCCNCc1c(S(=O)(=O)NCCOC(C)C)n[nH]c1C.
What is the InChIKey of 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The InChIKey is QRCBHKXAEPBILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-5-6-14-9-12-11(4)16-17-13(12)21(18,19)15-7-8-20-10(2)3/h10,14-15H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide has a molecular weight of 318.44 g/mol, XLogP of 0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106077561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).