4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide

C8H13ClN4O2S — CID 45042090

IUPAC4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide
SMILESCCc1nn(C)c(/C(N)=N/S(C)(=O)=O)c1Cl
InChIInChI=1S/C8H13ClN4O2S/c1-4-5-6(9)7(13(2)11-5)8(10)12-16(3,14)15/h4H2,1-3H3,(H2,10,12)
InChIKeyMBQWKYDVUXKNHM-UHFFFAOYSA-N
MW264.74 g/mol
LogP0.30
Rot. Bonds3

About 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide

4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide (PubChem CID 45042090) has the molecular formula C8H13ClN4O2S and a molecular weight of 264.74 g/mol. Its IUPAC name is 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide.

Molecular Properties

Compound Name4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide
PubChem CID45042090
Molecular FormulaC8H13ClN4O2S
Molecular Weight264.74 g/mol
Exact Mass264.04
IUPAC Name4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide
SMILESCCc1nn(C)c(/C(N)=N/S(C)(=O)=O)c1Cl
InChIInChI=1S/C8H13ClN4O2S/c1-4-5-6(9)7(13(2)11-5)8(10)12-16(3,14)15/h4H2,1-3H3,(H2,10,12)
InChIKeyMBQWKYDVUXKNHM-UHFFFAOYSA-N
XLogP0.30
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide?
The IUPAC name of 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide (CID 45042090) is 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide.
What is the SMILES notation for 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide?
The canonical SMILES for 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide is CCc1nn(C)c(/C(N)=N/S(C)(=O)=O)c1Cl.
What is the InChIKey of 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide?
The InChIKey is MBQWKYDVUXKNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2S/c1-4-5-6(9)7(13(2)11-5)8(10)12-16(3,14)15/h4H2,1-3H3,(H2,10,12).
What are the key properties of 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide?
4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide has a molecular weight of 264.74 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide is sourced from PubChem (CID 45042090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).