N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C9H16N6O2S — CID 106387054

IUPACN-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCCCN=[N+]=[N-]
InChIInChI=1S/C9H16N6O2S/c1-7-9(8(2)14-13-7)18(16,17)12-6-4-3-5-11-15-10/h12H,3-6H2,1-2H3,(H,13,14)
InChIKeyCHFSPNGZTLMLDD-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.40
Rot. Bonds7

About N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 106387054) has the molecular formula C9H16N6O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID106387054
Molecular FormulaC9H16N6O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC NameN-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCCCN=[N+]=[N-]
InChIInChI=1S/C9H16N6O2S/c1-7-9(8(2)14-13-7)18(16,17)12-6-4-3-5-11-15-10/h12H,3-6H2,1-2H3,(H,13,14)
InChIKeyCHFSPNGZTLMLDD-UHFFFAOYSA-N
XLogP1.40
TPSA123.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43402443
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
N-(5-methoxypentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 103914904
N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43420752
N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65033381
N-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 62665350
N-[4-(2-methoxyphenyl)butyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110409207
3,5-dimethyl-N-(3-methylsulfanylbutyl)-1H-pyrazole-4-sulfonamide
CID 115901933
N-(3-azidopropyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328410
N-[3-(4-methoxyphenyl)propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110288674
N-(3-chloro-4-methoxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106245504
3,5-dimethyl-N-(3-methylsulfinylbutyl)-1H-pyrazole-4-sulfonamide
CID 115901976

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 106387054) is N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCCCCN=[N+]=[N-].
What is the InChIKey of N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is CHFSPNGZTLMLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S/c1-7-9(8(2)14-13-7)18(16,17)12-6-4-3-5-11-15-10/h12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 272.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106387054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).