[(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate

C24H17Cl3N4O2 — CID 25115897

IUPAC[(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate
SMILESCc1c(/C=N/OC(=O)Nc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N4O2/c1-15-21(14-28-33-24(32)29-19-5-3-2-4-6-19)30-31(22-12-11-18(26)13-20(22)27)23(15)16-7-9-17(25)10-8-16/h2-14H,1H3,(H,29,32)/b28-14+
InChIKeyIPAOIMDTGGZGNT-CCVNUDIWSA-N
MW499.79 g/mol
LogP7.39
Rot. Bonds5

About [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate

[(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate (PubChem CID 25115897) has the molecular formula C24H17Cl3N4O2 and a molecular weight of 499.79 g/mol. Its IUPAC name is [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate.

Molecular Properties

Compound Name[(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate
PubChem CID25115897
Molecular FormulaC24H17Cl3N4O2
Molecular Weight499.79 g/mol
Exact Mass498.04
IUPAC Name[(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate
SMILESCc1c(/C=N/OC(=O)Nc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N4O2/c1-15-21(14-28-33-24(32)29-19-5-3-2-4-6-19)30-31(22-12-11-18(26)13-20(22)27)23(15)16-7-9-17(25)10-8-16/h2-14H,1H3,(H,29,32)/b28-14+
InChIKeyIPAOIMDTGGZGNT-CCVNUDIWSA-N
XLogP7.39
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate?
The IUPAC name of [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate (CID 25115897) is [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate.
What is the SMILES notation for [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate?
The canonical SMILES for [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate is Cc1c(/C=N/OC(=O)Nc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate?
The InChIKey is IPAOIMDTGGZGNT-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H17Cl3N4O2/c1-15-21(14-28-33-24(32)29-19-5-3-2-4-6-19)30-31(22-12-11-18(26)13-20(22)27)23(15)16-7-9-17(25)10-8-16/h2-14H,1H3,(H,29,32)/b28-14+.
What are the key properties of [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate?
[(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate has a molecular weight of 499.79 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methylideneamino] N-phenylcarbamate is sourced from PubChem (CID 25115897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).