methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate

C19H14Cl2N4O3 — CID 5445489

IUPACmethyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C19H14Cl2N4O3/c1-28-19(27)12-4-2-11(3-5-12)10-22-25-18(26)17-9-16(23-24-17)14-7-6-13(20)8-15(14)21/h2-10H,1H3,(H,23,24)(H,25,26)/b22-10-
InChIKeyQMLIIFIPUDKXGU-YVNNLAQVSA-N
MW417.25 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 5445489) has the molecular formula C19H14Cl2N4O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
PubChem CID5445489
Molecular FormulaC19H14Cl2N4O3
Molecular Weight417.25 g/mol
Exact Mass416.04
IUPAC Namemethyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C19H14Cl2N4O3/c1-28-19(27)12-4-2-11(3-5-12)10-22-25-18(26)17-9-16(23-24-17)14-7-6-13(20)8-15(14)21/h2-10H,1H3,(H,23,24)(H,25,26)/b22-10-
InChIKeyQMLIIFIPUDKXGU-YVNNLAQVSA-N
XLogP3.93
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.93
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

3-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3438135
3-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135547185
methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate
CID 6872304
3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128544
methyl 4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 3281330
methyl 4-[(E)-[[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5342768
methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6888543
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 6083366
3-(2-chlorophenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136851853
methyl 4-[[[3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 1184963
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
3-(2-chlorophenyl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128475

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate (CID 5445489) is methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The InChIKey is QMLIIFIPUDKXGU-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3/c1-28-19(27)12-4-2-11(3-5-12)10-22-25-18(26)17-9-16(23-24-17)14-7-6-13(20)8-15(14)21/h2-10H,1H3,(H,23,24)(H,25,26)/b22-10-.
What are the key properties of methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 417.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 5445489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).