3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride

C9H12ClN3O5S — CID 115371363

IUPAC3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1nn(CC2CCCCO2)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H12ClN3O5S/c10-19(16,17)8-6-12(11-9(8)13(14)15)5-7-3-1-2-4-18-7/h6-7H,1-5H2
InChIKeySNIHMHFNZJGPIV-UHFFFAOYSA-N
MW309.73 g/mol
LogP1.29
Rot. Bonds4

About 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride

3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride (PubChem CID 115371363) has the molecular formula C9H12ClN3O5S and a molecular weight of 309.73 g/mol. Its IUPAC name is 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
PubChem CID115371363
Molecular FormulaC9H12ClN3O5S
Molecular Weight309.73 g/mol
Exact Mass309.02
IUPAC Name3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1nn(CC2CCCCO2)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H12ClN3O5S/c10-19(16,17)8-6-12(11-9(8)13(14)15)5-7-3-1-2-4-18-7/h6-7H,1-5H2
InChIKeySNIHMHFNZJGPIV-UHFFFAOYSA-N
XLogP1.29
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 51.29
H-Bond Donors ≤ 50
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

5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
CID 114253329
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
CID 115371508
4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole
CID 65165824
3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82914246
3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
CID 113296457
1-(cyclopentylmethyl)-3-methylpyrazole-4-sulfonyl chloride
CID 119030760
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
CID 115371411
1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914301
1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride
CID 115371429
1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914828
1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914911
1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride
CID 82914832

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride (CID 115371363) is 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride is O=[N+]([O-])c1nn(CC2CCCCO2)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is SNIHMHFNZJGPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O5S/c10-19(16,17)8-6-12(11-9(8)13(14)15)5-7-3-1-2-4-18-7/h6-7H,1-5H2.
What are the key properties of 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride?
3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 309.73 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 115371363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).