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

C13H11Cl2N3O2S — CID 82915844

IUPAC5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCC(C)c1nn(-c2cccc(C#N)c2)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C13H11Cl2N3O2S/c1-8(2)11-12(21(15,19)20)13(14)18(17-11)10-5-3-4-9(6-10)7-16/h3-6,8H,1-2H3
InChIKeyKHZGXMQXOPYVEW-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.45
Rot. Bonds3

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

5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride (PubChem CID 82915844) has the molecular formula C13H11Cl2N3O2S and a molecular weight of 344.22 g/mol. Its IUPAC name is 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride
PubChem CID82915844
Molecular FormulaC13H11Cl2N3O2S
Molecular Weight344.22 g/mol
Exact Mass342.99
IUPAC Name5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCC(C)c1nn(-c2cccc(C#N)c2)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C13H11Cl2N3O2S/c1-8(2)11-12(21(15,19)20)13(14)18(17-11)10-5-3-4-9(6-10)7-16/h3-6,8H,1-2H3
InChIKeyKHZGXMQXOPYVEW-UHFFFAOYSA-N
XLogP3.45
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The IUPAC name of 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride (CID 82915844) is 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride is CC(C)c1nn(-c2cccc(C#N)c2)c(Cl)c1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The InChIKey is KHZGXMQXOPYVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2S/c1-8(2)11-12(21(15,19)20)13(14)18(17-11)10-5-3-4-9(6-10)7-16/h3-6,8H,1-2H3.
What are the key properties of 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride?
5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride has a molecular weight of 344.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-cyanophenyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82915844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).