3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride

C10H15ClN4O5S — CID 82911432

IUPAC3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride
SMILESCCC(CC)NC(=O)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H15ClN4O5S/c1-3-7(4-2)12-9(16)6-14-5-8(21(11,19)20)10(13-14)15(17)18/h5,7H,3-4,6H2,1-2H3,(H,12,16)
InChIKeyDUCZRPWIYTUOCS-UHFFFAOYSA-N
MW338.77 g/mol
LogP1.02
Rot. Bonds7

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

3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride (PubChem CID 82911432) has the molecular formula C10H15ClN4O5S and a molecular weight of 338.77 g/mol. Its IUPAC name is 3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride
PubChem CID82911432
Molecular FormulaC10H15ClN4O5S
Molecular Weight338.77 g/mol
Exact Mass338.05
IUPAC Name3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride
SMILESCCC(CC)NC(=O)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H15ClN4O5S/c1-3-7(4-2)12-9(16)6-14-5-8(21(11,19)20)10(13-14)15(17)18/h5,7H,3-4,6H2,1-2H3,(H,12,16)
InChIKeyDUCZRPWIYTUOCS-UHFFFAOYSA-N
XLogP1.02
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 51.02
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-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride (CID 82911432) is 3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride is CCC(CC)NC(=O)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride?
The InChIKey is DUCZRPWIYTUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O5S/c1-3-7(4-2)12-9(16)6-14-5-8(21(11,19)20)10(13-14)15(17)18/h5,7H,3-4,6H2,1-2H3,(H,12,16).
What are the key properties of 3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride?
3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride has a molecular weight of 338.77 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82911432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).