3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide

C8H14N4O5S — CID 115371455

IUPAC3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
SMILESCC(C)OCCn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C8H14N4O5S/c1-6(2)17-4-3-11-5-7(18(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3,(H2,9,15,16)
InChIKeyYXKNPJPQQWIUTR-UHFFFAOYSA-N
MW278.29 g/mol
LogP-0.14
Rot. Bonds6

About 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide

3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide (PubChem CID 115371455) has the molecular formula C8H14N4O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
PubChem CID115371455
Molecular FormulaC8H14N4O5S
Molecular Weight278.29 g/mol
Exact Mass278.07
IUPAC Name3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
SMILESCC(C)OCCn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C8H14N4O5S/c1-6(2)17-4-3-11-5-7(18(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3,(H2,9,15,16)
InChIKeyYXKNPJPQQWIUTR-UHFFFAOYSA-N
XLogP-0.14
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-sulfonyl chloride
CID 115371411
1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
CID 115371473
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
3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide
CID 107889722
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
CID 115371508
3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
CID 113296457
1-[(3-chloro-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 102864681
1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371528
4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
CID 106455810
1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371516
1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82929733

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide?
The IUPAC name of 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide (CID 115371455) is 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide?
The canonical SMILES for 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide is CC(C)OCCn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide?
The InChIKey is YXKNPJPQQWIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5S/c1-6(2)17-4-3-11-5-7(18(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3,(H2,9,15,16).
What are the key properties of 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide?
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide has a molecular weight of 278.29 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 115371455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).