N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide

C15H22N4O2S — CID 59762466

IUPACN'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(C)c1)N1CC(C)(C)C=N1
InChIInChI=1S/C15H22N4O2S/c1-5-16-14(19-11-15(3,4)10-17-19)18-22(20,21)13-8-6-7-12(2)9-13/h6-10H,5,11H2,1-4H3,(H,16,18)
InChIKeyAGCRHHWXFROWAZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.98
Rot. Bonds3

About N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide

N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide (PubChem CID 59762466) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide
PubChem CID59762466
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC NameN'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(C)c1)N1CC(C)(C)C=N1
InChIInChI=1S/C15H22N4O2S/c1-5-16-14(19-11-15(3,4)10-17-19)18-22(20,21)13-8-6-7-12(2)9-13/h6-10H,5,11H2,1-4H3,(H,16,18)
InChIKeyAGCRHHWXFROWAZ-UHFFFAOYSA-N
XLogP1.98
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.98
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'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide?
The IUPAC name of N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide (CID 59762466) is N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide.
What is the SMILES notation for N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide?
The canonical SMILES for N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cccc(C)c1)N1CC(C)(C)C=N1.
What is the InChIKey of N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide?
The InChIKey is AGCRHHWXFROWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-5-16-14(19-11-15(3,4)10-17-19)18-22(20,21)13-8-6-7-12(2)9-13/h6-10H,5,11H2,1-4H3,(H,16,18).
What are the key properties of N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide?
N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide has a molecular weight of 322.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-4,4-dimethyl-N-(3-methylphenyl)sulfonyl-3H-pyrazole-2-carboximidamide is sourced from PubChem (CID 59762466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).