N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide

C16H23ClN4O2S — CID 56593803

IUPACN-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1
InChIInChI=1S/C16H23ClN4O2S/c1-4-16(5-2)11-19-21(12-16)15(18-6-3)20-24(22,23)14-9-7-8-13(17)10-14/h7-11H,4-6,12H2,1-3H3,(H,18,20)
InChIKeyCZAYHMNNMGGUNI-UHFFFAOYSA-N
MW370.91 g/mol
LogP3.10
Rot. Bonds5

About N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide

N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide (PubChem CID 56593803) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide
PubChem CID56593803
Molecular FormulaC16H23ClN4O2S
Molecular Weight370.91 g/mol
Exact Mass370.12
IUPAC NameN-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1
InChIInChI=1S/C16H23ClN4O2S/c1-4-16(5-2)11-19-21(12-16)15(18-6-3)20-24(22,23)14-9-7-8-13(17)10-14/h7-11H,4-6,12H2,1-3H3,(H,18,20)
InChIKeyCZAYHMNNMGGUNI-UHFFFAOYSA-N
XLogP3.10
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 53.10
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 N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide (CID 56593803) is N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide?
The InChIKey is CZAYHMNNMGGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2S/c1-4-16(5-2)11-19-21(12-16)15(18-6-3)20-24(22,23)14-9-7-8-13(17)10-14/h7-11H,4-6,12H2,1-3H3,(H,18,20).
What are the key properties of N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide has a molecular weight of 370.91 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide is sourced from PubChem (CID 56593803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).