5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride

C12H20ClN3O4S — CID 65398721

IUPAC5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)NCCOCCC(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H20ClN3O4S/c1-8(2)4-6-20-7-5-14-12(17)10-11(21(13,18)19)9(3)15-16-10/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyQEOFSGUWQWZRNU-UHFFFAOYSA-N
MW337.83 g/mol
LogP1.44
Rot. Bonds8

About 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride

5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65398721) has the molecular formula C12H20ClN3O4S and a molecular weight of 337.83 g/mol. Its IUPAC name is 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
PubChem CID65398721
Molecular FormulaC12H20ClN3O4S
Molecular Weight337.83 g/mol
Exact Mass337.09
IUPAC Name5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)NCCOCCC(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H20ClN3O4S/c1-8(2)4-6-20-7-5-14-12(17)10-11(21(13,18)19)9(3)15-16-10/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyQEOFSGUWQWZRNU-UHFFFAOYSA-N
XLogP1.44
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65370769
5-methyl-N-(4-methylpentyl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65386939
3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398061
2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 106450810
5-methyl-4-sulfamoyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide
CID 65386761
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
3-(2-ethoxyethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65371335
4-amino-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 55034477
pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 102988336
3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371867
3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398616
4-amino-5-methyl-N-(4-methylpentyl)-1H-pyrazole-3-carboxamide
CID 62083375

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride (CID 65398721) is 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride is Cc1[nH]nc(C(=O)NCCOCCC(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is QEOFSGUWQWZRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O4S/c1-8(2)4-6-20-7-5-14-12(17)10-11(21(13,18)19)9(3)15-16-10/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride?
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 337.83 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65398721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).