1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride

C9H13ClN4O6S — CID 82912480

IUPAC1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
SMILESCOCC(C)NC(=O)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13ClN4O6S/c1-6(5-20-2)11-8(15)4-13-3-7(21(10,18)19)9(12-13)14(16)17/h3,6H,4-5H2,1-2H3,(H,11,15)
InChIKeyOMQNXIHPNPQTIF-UHFFFAOYSA-N
MW340.75 g/mol
LogP-0.13
Rot. Bonds7

About 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride

1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82912480) has the molecular formula C9H13ClN4O6S and a molecular weight of 340.75 g/mol. Its IUPAC name is 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82912480
Molecular FormulaC9H13ClN4O6S
Molecular Weight340.75 g/mol
Exact Mass340.02
IUPAC Name1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
SMILESCOCC(C)NC(=O)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13ClN4O6S/c1-6(5-20-2)11-8(15)4-13-3-7(21(10,18)19)9(12-13)14(16)17/h3,6H,4-5H2,1-2H3,(H,11,15)
InChIKeyOMQNXIHPNPQTIF-UHFFFAOYSA-N
XLogP-0.13
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride (CID 82912480) is 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride is COCC(C)NC(=O)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is OMQNXIHPNPQTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O6S/c1-6(5-20-2)11-8(15)4-13-3-7(21(10,18)19)9(12-13)14(16)17/h3,6H,4-5H2,1-2H3,(H,11,15).
What are the key properties of 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride?
1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 340.75 g/mol, XLogP of -0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82912480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).