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

C21H19Cl2FN6O2 — CID 127051545

IUPACN-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
SMILESCCN(C(=O)CO)C1CN(/C(=N/c2ccc(F)c(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2FN6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-17(24)16(23)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27)
InChIKeyIINNNJBWTYKOMN-UHFFFAOYSA-N
MW477.33 g/mol
LogP3.12
Rot. Bonds5

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

N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (PubChem CID 127051545) has the molecular formula C21H19Cl2FN6O2 and a molecular weight of 477.33 g/mol. Its IUPAC name is N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
PubChem CID127051545
Molecular FormulaC21H19Cl2FN6O2
Molecular Weight477.33 g/mol
Exact Mass476.09
IUPAC NameN-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
SMILESCCN(C(=O)CO)C1CN(/C(=N/c2ccc(F)c(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2FN6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-17(24)16(23)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27)
InChIKeyIINNNJBWTYKOMN-UHFFFAOYSA-N
XLogP3.12
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The IUPAC name of N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (CID 127051545) is N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.
What is the SMILES notation for N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The canonical SMILES for N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is CCN(C(=O)CO)C1CN(/C(=N/c2ccc(F)c(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The InChIKey is IINNNJBWTYKOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-17(24)16(23)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27).
What are the key properties of N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide has a molecular weight of 477.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N'-(3-chloro-4-fluorophenyl)-N-cyanocarbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is sourced from PubChem (CID 127051545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).