N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

C23H24Cl2N6O2 — CID 127050657

IUPACN-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
SMILESCCN(C(=O)CO)C1CN(/C(=N/CCc2cccc(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2N6O2/c1-2-30(21(33)14-32)20-13-31(29-22(20)17-6-8-18(24)9-7-17)23(28-15-26)27-11-10-16-4-3-5-19(25)12-16/h3-9,12,20,32H,2,10-11,13-14H2,1H3,(H,27,28)
InChIKeyXNIAJVBBQGWZHD-UHFFFAOYSA-N
MW487.39 g/mol
LogP2.89
Rot. Bonds7

About N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (PubChem CID 127050657) has the molecular formula C23H24Cl2N6O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
PubChem CID127050657
Molecular FormulaC23H24Cl2N6O2
Molecular Weight487.39 g/mol
Exact Mass486.13
IUPAC NameN-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
SMILESCCN(C(=O)CO)C1CN(/C(=N/CCc2cccc(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2N6O2/c1-2-30(21(33)14-32)20-13-31(29-22(20)17-6-8-18(24)9-7-17)23(28-15-26)27-11-10-16-4-3-5-19(25)12-16/h3-9,12,20,32H,2,10-11,13-14H2,1H3,(H,27,28)
InChIKeyXNIAJVBBQGWZHD-UHFFFAOYSA-N
XLogP2.89
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 52.89
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'}

Analyze N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (CID 127050657) is N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is CCN(C(=O)CO)C1CN(/C(=N/CCc2cccc(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The InChIKey is XNIAJVBBQGWZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O2/c1-2-30(21(33)14-32)20-13-31(29-22(20)17-6-8-18(24)9-7-17)23(28-15-26)27-11-10-16-4-3-5-19(25)12-16/h3-9,12,20,32H,2,10-11,13-14H2,1H3,(H,27,28).
What are the key properties of N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide has a molecular weight of 487.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is sourced from PubChem (CID 127050657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).