1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride

C12H9Cl2N3O2S — CID 116647186

IUPAC1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride
SMILESCc1nn(Cc2cccc(Cl)c2)c(S(=O)(=O)Cl)c1C#N
InChIInChI=1S/C12H9Cl2N3O2S/c1-8-11(6-15)12(20(14,18)19)17(16-8)7-9-3-2-4-10(13)5-9/h2-5H,7H2,1H3
InChIKeyMHYPLEMVZUVBHJ-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.69
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride

1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride (PubChem CID 116647186) has the molecular formula C12H9Cl2N3O2S and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride
PubChem CID116647186
Molecular FormulaC12H9Cl2N3O2S
Molecular Weight330.20 g/mol
Exact Mass328.98
IUPAC Name1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride
SMILESCc1nn(Cc2cccc(Cl)c2)c(S(=O)(=O)Cl)c1C#N
InChIInChI=1S/C12H9Cl2N3O2S/c1-8-11(6-15)12(20(14,18)19)17(16-8)7-9-3-2-4-10(13)5-9/h2-5H,7H2,1H3
InChIKeyMHYPLEMVZUVBHJ-UHFFFAOYSA-N
XLogP2.69
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride
CID 116647153
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
CID 63278998
1-(3-chlorophenyl)-4-cyano-3-methylpyrazole-5-sulfonamide
CID 116647231
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 55172412
4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128432
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796523
3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79225299
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
CID 112540664
5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
CID 63787754
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride (CID 116647186) is 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride is Cc1nn(Cc2cccc(Cl)c2)c(S(=O)(=O)Cl)c1C#N.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride?
The InChIKey is MHYPLEMVZUVBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2S/c1-8-11(6-15)12(20(14,18)19)17(16-8)7-9-3-2-4-10(13)5-9/h2-5H,7H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride?
1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride has a molecular weight of 330.20 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride is sourced from PubChem (CID 116647186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).