5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C23H20Cl2N6O2 — CID 54719275

IUPAC5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCc1ccc(Cl)cc1)N1CC(N2CC(O)=CC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H20Cl2N6O2/c24-17-5-1-15(2-6-17)9-10-27-23(28-14-26)31-13-20(30-12-19(32)11-21(30)33)22(29-31)16-3-7-18(25)8-4-16/h1-8,11,20,32H,9-10,12-13H2,(H,27,28)
InChIKeyWRWQQHYQTRDSAJ-UHFFFAOYSA-N
MW483.36 g/mol
LogP3.34
Rot. Bonds5

About 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 54719275) has the molecular formula C23H20Cl2N6O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID54719275
Molecular FormulaC23H20Cl2N6O2
Molecular Weight483.36 g/mol
Exact Mass482.10
IUPAC Name5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCc1ccc(Cl)cc1)N1CC(N2CC(O)=CC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H20Cl2N6O2/c24-17-5-1-15(2-6-17)9-10-27-23(28-14-26)31-13-20(30-12-19(32)11-21(30)33)22(29-31)16-3-7-18(25)8-4-16/h1-8,11,20,32H,9-10,12-13H2,(H,27,28)
InChIKeyWRWQQHYQTRDSAJ-UHFFFAOYSA-N
XLogP3.34
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 87896222
acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one
CID 143257355
5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)-2,2-difluoroethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988310
5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988504
N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide
CID 142988261
N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142680615
N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988285
2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid
CID 91513513
5-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]-4-(2-oxopiperidin-1-yl)-3,4-dihydropyrazole-2-carboxamide
CID 142988270
5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 11596670
N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988472
2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine
CID 12849122

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 54719275) is 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1ccc(Cl)cc1)N1CC(N2CC(O)=CC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is WRWQQHYQTRDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2/c24-17-5-1-15(2-6-17)9-10-27-23(28-14-26)31-13-20(30-12-19(32)11-21(30)33)22(29-31)16-3-7-18(25)8-4-16/h1-8,11,20,32H,9-10,12-13H2,(H,27,28).
What are the key properties of 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 483.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 54719275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).