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

C10H16ClN3O3S — CID 65371867

IUPAC3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCC(C)N(C)C(=O)c1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClN3O3S/c1-5-6(2)14(4)10(15)8-9(18(11,16)17)7(3)12-13-8/h6H,5H2,1-4H3,(H,12,13)
InChIKeyIHAOOZDTWAGXKS-UHFFFAOYSA-N
MW293.78 g/mol
LogP1.52
Rot. Bonds4

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

3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65371867) has the molecular formula C10H16ClN3O3S and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65371867
Molecular FormulaC10H16ClN3O3S
Molecular Weight293.78 g/mol
Exact Mass293.06
IUPAC Name3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCC(C)N(C)C(=O)c1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClN3O3S/c1-5-6(2)14(4)10(15)8-9(18(11,16)17)7(3)12-13-8/h6H,5H2,1-4H3,(H,12,13)
InChIKeyIHAOOZDTWAGXKS-UHFFFAOYSA-N
XLogP1.52
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371068
3-[3-methoxypropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398569
pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 102988336
3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65370725
3-[cyclopropyl(cyclopropylmethyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398428
3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368456
5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65370769
4-amino-N-butan-2-yl-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62075243
octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65374892
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
3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398061

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride (CID 65371867) is 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride is CCC(C)N(C)C(=O)c1n[nH]c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is IHAOOZDTWAGXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O3S/c1-5-6(2)14(4)10(15)8-9(18(11,16)17)7(3)12-13-8/h6H,5H2,1-4H3,(H,12,13).
What are the key properties of 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 293.78 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65371867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).