[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate

C12H9Cl3N4O2 — CID 19293792

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate
SMILESN/C(=N\OC(=O)Cn1cc(Cl)cn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl3N4O2/c13-7-1-2-9(10(15)3-7)12(16)18-21-11(20)6-19-5-8(14)4-17-19/h1-5H,6H2,(H2,16,18)
InChIKeyHPCAOCXOBUAODH-UHFFFAOYSA-N
MW347.59 g/mol
LogP2.71
Rot. Bonds4

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate (PubChem CID 19293792) has the molecular formula C12H9Cl3N4O2 and a molecular weight of 347.59 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate
PubChem CID19293792
Molecular FormulaC12H9Cl3N4O2
Molecular Weight347.59 g/mol
Exact Mass345.98
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate
SMILESN/C(=N\OC(=O)Cn1cc(Cl)cn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl3N4O2/c13-7-1-2-9(10(15)3-7)12(16)18-21-11(20)6-19-5-8(14)4-17-19/h1-5H,6H2,(H2,16,18)
InChIKeyHPCAOCXOBUAODH-UHFFFAOYSA-N
XLogP2.71
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 19292128
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromopyrazol-1-yl)propanoate
CID 19296040
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate
CID 19293822
[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate
CID 6183468
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-diethoxybenzoate
CID 19292090
N-carbamoyl-2-(4-chloropyrazol-1-yl)acetamide
CID 130693998
2-(4-chloropyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 54909683
2-[4-[(2,4-dichlorophenyl)methylamino]pyrazol-1-yl]acetamide
CID 43695144
1-amino-3-(4-chloropyrazol-1-yl)propan-2-one
CID 84654781
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524964
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19293785

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate (CID 19293792) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate is N/C(=N\OC(=O)Cn1cc(Cl)cn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate?
The InChIKey is HPCAOCXOBUAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N4O2/c13-7-1-2-9(10(15)3-7)12(16)18-21-11(20)6-19-5-8(14)4-17-19/h1-5H,6H2,(H2,16,18).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate has a molecular weight of 347.59 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate is sourced from PubChem (CID 19293792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).