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

C10H14ClN3O5S — CID 114253329

IUPAC5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)c([N+](=O)[O-])nn1CC1CCCCO1
InChIInChI=1S/C10H14ClN3O5S/c1-7-9(20(11,17)18)10(14(15)16)12-13(7)6-8-4-2-3-5-19-8/h8H,2-6H2,1H3
InChIKeyXZVLQVJVBBWWHY-UHFFFAOYSA-N
MW323.76 g/mol
LogP1.60
Rot. Bonds4

About 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride

5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride (PubChem CID 114253329) has the molecular formula C10H14ClN3O5S and a molecular weight of 323.76 g/mol. Its IUPAC name is 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
PubChem CID114253329
Molecular FormulaC10H14ClN3O5S
Molecular Weight323.76 g/mol
Exact Mass323.03
IUPAC Name5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)c([N+](=O)[O-])nn1CC1CCCCO1
InChIInChI=1S/C10H14ClN3O5S/c1-7-9(20(11,17)18)10(14(15)16)12-13(7)6-8-4-2-3-5-19-8/h8H,2-6H2,1H3
InChIKeyXZVLQVJVBBWWHY-UHFFFAOYSA-N
XLogP1.60
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride (CID 114253329) is 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride is Cc1c(S(=O)(=O)Cl)c([N+](=O)[O-])nn1CC1CCCCO1.
What is the InChIKey of 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is XZVLQVJVBBWWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O5S/c1-7-9(20(11,17)18)10(14(15)16)12-13(7)6-8-4-2-3-5-19-8/h8H,2-6H2,1H3.
What are the key properties of 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride?
5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 323.76 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 114253329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).