1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride

C10H15ClN4O5S — CID 82912046

IUPAC1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
SMILESCCCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H15ClN4O5S/c1-3-4-5-12-10(16)7(2)14-6-8(21(11,19)20)9(13-14)15(17)18/h6-7H,3-5H2,1-2H3,(H,12,16)
InChIKeyMULAVEVMYUNIGH-UHFFFAOYSA-N
MW338.77 g/mol
LogP1.20
Rot. Bonds7

About 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride

1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82912046) has the molecular formula C10H15ClN4O5S and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82912046
Molecular FormulaC10H15ClN4O5S
Molecular Weight338.77 g/mol
Exact Mass338.05
IUPAC Name1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
SMILESCCCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H15ClN4O5S/c1-3-4-5-12-10(16)7(2)14-6-8(21(11,19)20)9(13-14)15(17)18/h6-7H,3-5H2,1-2H3,(H,12,16)
InChIKeyMULAVEVMYUNIGH-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride (CID 82912046) is 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride is CCCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is MULAVEVMYUNIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O5S/c1-3-4-5-12-10(16)7(2)14-6-8(21(11,19)20)9(13-14)15(17)18/h6-7H,3-5H2,1-2H3,(H,12,16).
What are the key properties of 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride?
1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 338.77 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82912046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).