3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride

C9H13ClN4O5S — CID 82914677

IUPAC3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride
SMILESCC(C)NC(=O)C(C)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13ClN4O5S/c1-5(2)11-9(15)6(3)13-4-7(20(10,18)19)8(12-13)14(16)17/h4-6H,1-3H3,(H,11,15)
InChIKeyUBRYUIXEBMSOAT-UHFFFAOYSA-N
MW324.75 g/mol
LogP0.80
Rot. Bonds5

About 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride

3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride (PubChem CID 82914677) has the molecular formula C9H13ClN4O5S and a molecular weight of 324.75 g/mol. Its IUPAC name is 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride
PubChem CID82914677
Molecular FormulaC9H13ClN4O5S
Molecular Weight324.75 g/mol
Exact Mass324.03
IUPAC Name3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride
SMILESCC(C)NC(=O)C(C)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13ClN4O5S/c1-5(2)11-9(15)6(3)13-4-7(20(10,18)19)8(12-13)14(16)17/h4-6H,1-3H3,(H,11,15)
InChIKeyUBRYUIXEBMSOAT-UHFFFAOYSA-N
XLogP0.80
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride (CID 82914677) is 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride is CC(C)NC(=O)C(C)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride?
The InChIKey is UBRYUIXEBMSOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O5S/c1-5(2)11-9(15)6(3)13-4-7(20(10,18)19)8(12-13)14(16)17/h4-6H,1-3H3,(H,11,15).
What are the key properties of 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride?
3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride has a molecular weight of 324.75 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82914677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).