1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide

C10H18N4O5S — CID 115371473

IUPAC1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
SMILESCC(C)CCOCCn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C10H18N4O5S/c1-8(2)3-5-19-6-4-13-7-9(20(11,17)18)10(12-13)14(15)16/h7-8H,3-6H2,1-2H3,(H2,11,17,18)
InChIKeyFPBPVRFGVHIDTG-UHFFFAOYSA-N
MW306.34 g/mol
LogP0.50
Rot. Bonds8

About 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide

1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide (PubChem CID 115371473) has the molecular formula C10H18N4O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
PubChem CID115371473
Molecular FormulaC10H18N4O5S
Molecular Weight306.34 g/mol
Exact Mass306.10
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
SMILESCC(C)CCOCCn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C10H18N4O5S/c1-8(2)3-5-19-6-4-13-7-9(20(11,17)18)10(12-13)14(15)16/h7-8H,3-6H2,1-2H3,(H2,11,17,18)
InChIKeyFPBPVRFGVHIDTG-UHFFFAOYSA-N
XLogP0.50
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 115371455
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
CID 115371411
4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
CID 106455810
3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
CID 113296457
3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide
CID 107889722
4-bromo-1-[2-(3-methylbutoxy)ethyl]pyrazol-3-amine
CID 61484239
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
CID 115371508
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
CID 115371552
1-[(3-chloro-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 102864681
1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371528
1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371516

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide (CID 115371473) is 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide is CC(C)CCOCCn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide?
The InChIKey is FPBPVRFGVHIDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O5S/c1-8(2)3-5-19-6-4-13-7-9(20(11,17)18)10(12-13)14(15)16/h7-8H,3-6H2,1-2H3,(H2,11,17,18).
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide?
1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide has a molecular weight of 306.34 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide is sourced from PubChem (CID 115371473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).