3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride

C11H18ClN3O4S — CID 65398061

IUPAC3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCOCC(NC(=O)c1n[nH]c(C)c1S(=O)(=O)Cl)C(C)C
InChIInChI=1S/C11H18ClN3O4S/c1-6(2)8(5-19-4)13-11(16)9-10(20(12,17)18)7(3)14-15-9/h6,8H,5H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyIMPCHSBPKFOBEE-UHFFFAOYSA-N
MW323.80 g/mol
LogP1.05
Rot. Bonds6

About 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride

3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65398061) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65398061
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC Name3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCOCC(NC(=O)c1n[nH]c(C)c1S(=O)(=O)Cl)C(C)C
InChIInChI=1S/C11H18ClN3O4S/c1-6(2)8(5-19-4)13-11(16)9-10(20(12,17)18)7(3)14-15-9/h6,8H,5H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyIMPCHSBPKFOBEE-UHFFFAOYSA-N
XLogP1.05
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-(2-methylpentan-3-yl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65388989
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 65398721
2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 106450810
5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65370769
3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398569
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 102988336
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 65049024
3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371867
5-ethyl-3-(3-ethylpentan-2-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65396671
octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65374892
N-heptan-2-yl-5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387069

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride (CID 65398061) is 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride is COCC(NC(=O)c1n[nH]c(C)c1S(=O)(=O)Cl)C(C)C.
What is the InChIKey of 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is IMPCHSBPKFOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O4S/c1-6(2)8(5-19-4)13-11(16)9-10(20(12,17)18)7(3)14-15-9/h6,8H,5H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 323.80 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65398061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).