3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride

C10H16ClN3O4S — CID 65398569

IUPAC3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCOCCCN(C)C(=O)c1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClN3O4S/c1-7-9(19(11,16)17)8(13-12-7)10(15)14(2)5-4-6-18-3/h4-6H2,1-3H3,(H,12,13)
InChIKeyLLXAICJDNIBYEL-UHFFFAOYSA-N
MW309.78 g/mol
LogP0.75
Rot. Bonds6

About 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride

3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65398569) has the molecular formula C10H16ClN3O4S and a molecular weight of 309.78 g/mol. Its IUPAC name is 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65398569
Molecular FormulaC10H16ClN3O4S
Molecular Weight309.78 g/mol
Exact Mass309.06
IUPAC Name3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCOCCCN(C)C(=O)c1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClN3O4S/c1-7-9(19(11,16)17)8(13-12-7)10(15)14(2)5-4-6-18-3/h4-6H2,1-3H3,(H,12,13)
InChIKeyLLXAICJDNIBYEL-UHFFFAOYSA-N
XLogP0.75
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371867
3-[cyclopropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371068
3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398061
3-[cyclopropyl(cyclopropylmethyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398428
N-cyclopropyl-N-(2-methoxyethyl)-5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65386491
5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65370769
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 65398721
5-[3-methoxypropyl(methyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
CID 65398763
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65396460
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100667
3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65397034

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride (CID 65398569) is 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride is COCCCN(C)C(=O)c1n[nH]c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is LLXAICJDNIBYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O4S/c1-7-9(19(11,16)17)8(13-12-7)10(15)14(2)5-4-6-18-3/h4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 309.78 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65398569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).