1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate

C28H25Cl3N4OS2 — CID 90881744

IUPAC1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate
SMILESCC(SC(=NN)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1S(C)=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H25Cl3N4OS2/c1-17(28(15-16-28)19-9-13-21(30)14-10-19)37-27(33-32)24-26(38(2)36)25(18-7-11-20(29)12-8-18)35(34-24)23-6-4-3-5-22(23)31/h3-14,17H,15-16,32H2,1-2H3
InChIKeyBRDXTFPIZIMOML-UHFFFAOYSA-N
MW604.03 g/mol
LogP7.71
Rot. Bonds7

About 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate

1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate (PubChem CID 90881744) has the molecular formula C28H25Cl3N4OS2 and a molecular weight of 604.03 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate
PubChem CID90881744
Molecular FormulaC28H25Cl3N4OS2
Molecular Weight604.03 g/mol
Exact Mass602.05
IUPAC Name1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate
SMILESCC(SC(=NN)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1S(C)=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H25Cl3N4OS2/c1-17(28(15-16-28)19-9-13-21(30)14-10-19)37-27(33-32)24-26(38(2)36)25(18-7-11-20(29)12-8-18)35(34-24)23-6-4-3-5-22(23)31/h3-14,17H,15-16,32H2,1-2H3
InChIKeyBRDXTFPIZIMOML-UHFFFAOYSA-N
XLogP7.71
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.03
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-ethenylpyrazole-3-carboxamide
CID 42637620
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 11440962
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
CID 45254852
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetamide
CID 25024104
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
CID 67265364
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide
CID 66863225
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265122
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide
CID 118470309
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
CID 45256424
1-[2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-hydroxyethyl]-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 10346897

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate (CID 90881744) is 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate is CC(SC(=NN)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1S(C)=O)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate?
The InChIKey is BRDXTFPIZIMOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N4OS2/c1-17(28(15-16-28)19-9-13-21(30)14-10-19)37-27(33-32)24-26(38(2)36)25(18-7-11-20(29)12-8-18)35(34-24)23-6-4-3-5-22(23)31/h3-14,17H,15-16,32H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate?
1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate has a molecular weight of 604.03 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclopropyl]ethyl N-amino-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazole-3-carboximidothioate is sourced from PubChem (CID 90881744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).