5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C22H20Cl2N6O — CID 142988504

IUPAC5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\Cc1ccccc1Cl)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H20Cl2N6O/c23-17-9-7-15(8-10-17)21-19(29-11-3-6-20(29)31)13-30(28-21)22(27-14-25)26-12-16-4-1-2-5-18(16)24/h1-2,4-5,7-10,19H,3,6,11-13H2,(H,26,27)
InChIKeyRAZCSTXFMLSMRK-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.63
Rot. Bonds4

About 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988504) has the molecular formula C22H20Cl2N6O and a molecular weight of 455.35 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988504
Molecular FormulaC22H20Cl2N6O
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Name5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\Cc1ccccc1Cl)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H20Cl2N6O/c23-17-9-7-15(8-10-17)21-19(29-11-3-6-20(29)31)13-30(28-21)22(27-14-25)26-12-16-4-1-2-5-18(16)24/h1-2,4-5,7-10,19H,3,6,11-13H2,(H,26,27)
InChIKeyRAZCSTXFMLSMRK-UHFFFAOYSA-N
XLogP3.63
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[2-(4-chlorophenyl)-2,2-difluoroethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988310
N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988472
N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142680615
5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 87896222
[[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide
CID 142988404
5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 87896783
1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one
CID 142988542
N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 176541622
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
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
5-(4-chlorophenyl)-N,N'-dimethyl-4-(2-oxopyrrolidin-1-yl)-N-(1-phenylethenyl)-3,4-dihydropyrazole-2-carboximidamide
CID 143257392

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988504) is 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\Cc1ccccc1Cl)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is RAZCSTXFMLSMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O/c23-17-9-7-15(8-10-17)21-19(29-11-3-6-20(29)31)13-30(28-21)22(27-14-25)26-12-16-4-1-2-5-18(16)24/h1-2,4-5,7-10,19H,3,6,11-13H2,(H,26,27).
What are the key properties of 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 455.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).