1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride

C8H12ClN3O3S — CID 82912626

IUPAC1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
SMILESCNC(=O)CCCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C8H12ClN3O3S/c1-10-8(13)3-2-4-12-6-7(5-11-12)16(9,14)15/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyFNDQDEXIOSTGKU-UHFFFAOYSA-N
MW265.72 g/mol
LogP0.34
Rot. Bonds5

About 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride

1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride (PubChem CID 82912626) has the molecular formula C8H12ClN3O3S and a molecular weight of 265.72 g/mol. Its IUPAC name is 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
PubChem CID82912626
Molecular FormulaC8H12ClN3O3S
Molecular Weight265.72 g/mol
Exact Mass265.03
IUPAC Name1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
SMILESCNC(=O)CCCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C8H12ClN3O3S/c1-10-8(13)3-2-4-12-6-7(5-11-12)16(9,14)15/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyFNDQDEXIOSTGKU-UHFFFAOYSA-N
XLogP0.34
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-octylpyrazole-4-sulfonyl chloride
CID 60912236
1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
CID 104648863
1-(3-fluoropropyl)pyrazole-4-sulfonyl chloride
CID 81113658
1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
CID 114476375
1-(3-ethoxypropyl)pyrazole-4-sulfonyl chloride
CID 65180837
1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride
CID 60912373
1-(4-cyano-4-methylpentyl)pyrazole-4-sulfonyl chloride
CID 82914187
1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
CID 106728488
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride
CID 82911791
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
1-but-2-ynylpyrazole-4-sulfonyl chloride
CID 82911175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride (CID 82912626) is 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride is CNC(=O)CCCn1cc(S(=O)(=O)Cl)cn1.
What is the InChIKey of 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride?
The InChIKey is FNDQDEXIOSTGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3S/c1-10-8(13)3-2-4-12-6-7(5-11-12)16(9,14)15/h5-6H,2-4H2,1H3,(H,10,13).
What are the key properties of 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride?
1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride has a molecular weight of 265.72 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82912626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).