1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride

C12H12Cl2N2O2S — CID 55071003

IUPAC1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12Cl2N2O2S/c1-8(2)11-7-12(19(14,17)18)16(15-11)10-5-3-9(13)4-6-10/h3-8H,1-2H3
InChIKeyCERXBKKNZCQAGI-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.58
Rot. Bonds3

About 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride

1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride (PubChem CID 55071003) has the molecular formula C12H12Cl2N2O2S and a molecular weight of 319.21 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride
PubChem CID55071003
Molecular FormulaC12H12Cl2N2O2S
Molecular Weight319.21 g/mol
Exact Mass318.00
IUPAC Name1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12Cl2N2O2S/c1-8(2)11-7-12(19(14,17)18)16(15-11)10-5-3-9(13)4-6-10/h3-8H,1-2H3
InChIKeyCERXBKKNZCQAGI-UHFFFAOYSA-N
XLogP3.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride?
The IUPAC name of 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride (CID 55071003) is 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride.
What is the SMILES notation for 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride?
The canonical SMILES for 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride is CC(C)c1cc(S(=O)(=O)Cl)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride?
The InChIKey is CERXBKKNZCQAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S/c1-8(2)11-7-12(19(14,17)18)16(15-11)10-5-3-9(13)4-6-10/h3-8H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride?
1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride has a molecular weight of 319.21 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-propan-2-ylpyrazole-5-sulfonyl chloride is sourced from PubChem (CID 55071003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).