3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

C20H18Cl2N4O3 — CID 4296248

IUPAC3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1OC
InChIInChI=1S/C20H18Cl2N4O3/c1-11(12-4-7-18(28-2)19(8-12)29-3)23-26-20(27)17-10-16(24-25-17)14-6-5-13(21)9-15(14)22/h4-10H,1-3H3,(H,24,25)(H,26,27)
InChIKeyQLHHJPGKHYIWCM-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.55
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 4296248) has the molecular formula C20H18Cl2N4O3 and a molecular weight of 433.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID4296248
Molecular FormulaC20H18Cl2N4O3
Molecular Weight433.30 g/mol
Exact Mass432.08
IUPAC Name3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1OC
InChIInChI=1S/C20H18Cl2N4O3/c1-11(12-4-7-18(28-2)19(8-12)29-3)23-26-20(27)17-10-16(24-25-17)14-6-5-13(21)9-15(14)22/h4-10H,1-3H3,(H,24,25)(H,26,27)
InChIKeyQLHHJPGKHYIWCM-UHFFFAOYSA-N
XLogP4.55
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 6083366
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 5336811
N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 55353185
2-(2,4-dichlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 1351524
3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3413332
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 5450266
3-(2,5-dimethoxyphenyl)-N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6273602
3-(3,4-dimethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3944930
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
3-(3,4-dimethoxyphenyl)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6021427
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
5-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-methoxybenzamide
CID 4550766

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (CID 4296248) is 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(C(C)=NNC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1OC.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is QLHHJPGKHYIWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3/c1-11(12-4-7-18(28-2)19(8-12)29-3)23-26-20(27)17-10-16(24-25-17)14-6-5-13(21)9-15(14)22/h4-10H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 433.30 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4296248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).