N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C19H21ClN4OS — CID 143647251

IUPACN-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)c1cccc(Cl)c1)N1CC(c2ccccc2)C(C)=N1
InChIInChI=1S/C19H21ClN4OS/c1-3-21-19(23-26(25)17-11-7-10-16(20)12-17)24-13-18(14(2)22-24)15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3,(H,21,23)
InChIKeyJZKQVSXAJRDWQI-UHFFFAOYSA-N
MW388.92 g/mol
LogP3.80
Rot. Bonds4

About N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 143647251) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID143647251
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC NameN-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)c1cccc(Cl)c1)N1CC(c2ccccc2)C(C)=N1
InChIInChI=1S/C19H21ClN4OS/c1-3-21-19(23-26(25)17-11-7-10-16(20)12-17)24-13-18(14(2)22-24)15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3,(H,21,23)
InChIKeyJZKQVSXAJRDWQI-UHFFFAOYSA-N
XLogP3.80
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 143647251) is N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)c1cccc(Cl)c1)N1CC(c2ccccc2)C(C)=N1.
What is the InChIKey of N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is JZKQVSXAJRDWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-3-21-19(23-26(25)17-11-7-10-16(20)12-17)24-13-18(14(2)22-24)15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3,(H,21,23).
What are the key properties of N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 388.92 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfinyl-N'-ethyl-5-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 143647251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).