N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide

C18H15Cl2N7O — CID 123392918

IUPACN-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide
SMILES[H]/N=C/N=C(\N)c1cc(-c2ccnc(NC(C)=O)c2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N7O/c1-10(28)25-17-6-11(4-5-23-17)14-8-16(18(22)24-9-21)27(26-14)15-3-2-12(19)7-13(15)20/h2-9H,1H3,(H3,21,22,24)(H,23,25,28)
InChIKeyROADXYJDFLHRHY-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.51
Rot. Bonds5

About N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide

N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide (PubChem CID 123392918) has the molecular formula C18H15Cl2N7O and a molecular weight of 416.27 g/mol. Its IUPAC name is N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide
PubChem CID123392918
Molecular FormulaC18H15Cl2N7O
Molecular Weight416.27 g/mol
Exact Mass415.07
IUPAC NameN-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide
SMILES[H]/N=C/N=C(\N)c1cc(-c2ccnc(NC(C)=O)c2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N7O/c1-10(28)25-17-6-11(4-5-23-17)14-8-16(18(22)24-9-21)27(26-14)15-3-2-12(19)7-13(15)20/h2-9H,1H3,(H3,21,22,24)(H,23,25,28)
InChIKeyROADXYJDFLHRHY-UHFFFAOYSA-N
XLogP3.51
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide
CID 123643754
3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
CID 171559503
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 91148261
2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide
CID 123194698
N-(4-pyridin-2-yl-2-pyridinyl)acetamide
CID 22601790
3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid
CID 159391663
N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 42660553
3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-ethylphenyl)pyrazole-5-carboxamide
CID 66558170
N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide
CID 91223847
1-(2,4-dichlorophenyl)-3-phenylpyrazol-5-amine
CID 43381347
1-(2-chlorophenyl)-N-(4-fluorophenyl)-3-phenylpyrazole-5-carboxamide
CID 4298131
N-(2-amino-2-oxoethyl)-1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxamide
CID 75445337

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide (CID 123392918) is N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide is [H]/N=C/N=C(\N)c1cc(-c2ccnc(NC(C)=O)c2)nn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide?
The InChIKey is ROADXYJDFLHRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N7O/c1-10(28)25-17-6-11(4-5-23-17)14-8-16(18(22)24-9-21)27(26-14)15-3-2-12(19)7-13(15)20/h2-9H,1H3,(H3,21,22,24)(H,23,25,28).
What are the key properties of N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide?
N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide has a molecular weight of 416.27 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)pyrazol-3-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 123392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).