5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide

C13H26N4O2S — CID 106059200

IUPAC5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
SMILESCCCNCc1c(S(=O)(=O)NCCC(C)C)n[nH]c1C
InChIInChI=1S/C13H26N4O2S/c1-5-7-14-9-12-11(4)16-17-13(12)20(18,19)15-8-6-10(2)3/h10,14-15H,5-9H2,1-4H3,(H,16,17)
InChIKeyQOZNXVVUTIXMDY-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.54
Rot. Bonds9

About 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide

5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide (PubChem CID 106059200) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
PubChem CID106059200
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
SMILESCCCNCc1c(S(=O)(=O)NCCC(C)C)n[nH]c1C
InChIInChI=1S/C13H26N4O2S/c1-5-7-14-9-12-11(4)16-17-13(12)20(18,19)15-8-6-10(2)3/h10,14-15H,5-9H2,1-4H3,(H,16,17)
InChIKeyQOZNXVVUTIXMDY-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
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

5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106077561
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
4-(aminomethyl)-5-methyl-N-(7-methyloctyl)-1H-pyrazole-3-sulfonamide
CID 107818690
4-(ethylaminomethyl)-5-methyl-N-(4-methylpentan-2-yl)-1H-pyrazole-3-sulfonamide
CID 106028545
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-(2-methylpentan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106018854
N-(2-ethoxyethyl)-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 114137677
4-(ethylaminomethyl)-5-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-3-sulfonamide
CID 106411271
N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 81064184
N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
CID 115409187

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide (CID 106059200) is 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide is CCCNCc1c(S(=O)(=O)NCCC(C)C)n[nH]c1C.
What is the InChIKey of 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The InChIKey is QOZNXVVUTIXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-5-7-14-9-12-11(4)16-17-13(12)20(18,19)15-8-6-10(2)3/h10,14-15H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide has a molecular weight of 302.44 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106059200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).