[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

C19H17ClN4O3 — CID 19296166

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C19H17ClN4O3/c1-11-3-5-12(6-4-11)15-10-16(23-22-15)19(25)27-24-18(21)14-9-13(20)7-8-17(14)26-2/h3-10H,1-2H3,(H2,21,24)(H,22,23)
InChIKeyFXLJZMXXUFBSPN-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.52
Rot. Bonds5

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 19296166) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID19296166
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C19H17ClN4O3/c1-11-3-5-12(6-4-11)15-10-16(23-22-15)19(25)27-24-18(21)14-9-13(20)7-8-17(14)26-2/h3-10H,1-2H3,(H2,21,24)(H,22,23)
InChIKeyFXLJZMXXUFBSPN-UHFFFAOYSA-N
XLogP3.52
TPSA102.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.52
H-Bond Donors ≤ 52
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-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
CID 19296169
[(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 19290151
3-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19509351
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19295965
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-chloro-2,2-difluoroacetate
CID 19296098
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1-ethylpyrazole-3-carboxylate
CID 19295902
3-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19514461
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19293785
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 26069017
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
CID 19295905
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] cyclohexanecarboxylate
CID 19296203

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (CID 19296166) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cc(-c2ccc(C)cc2)n[nH]1.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is FXLJZMXXUFBSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-11-3-5-12(6-4-11)15-10-16(23-22-15)19(25)27-24-18(21)14-9-13(20)7-8-17(14)26-2/h3-10H,1-2H3,(H2,21,24)(H,22,23).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 19296166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).