[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate

C14H15ClN4O3 — CID 19295965

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cnn(C)c1C
InChIInChI=1S/C14H15ClN4O3/c1-8-11(7-17-19(8)2)14(20)22-18-13(16)10-6-9(15)4-5-12(10)21-3/h4-7H,1-3H3,(H2,16,18)
InChIKeySXPKEYFCLBDOTO-UHFFFAOYSA-N
MW322.75 g/mol
LogP1.87
Rot. Bonds4

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 19295965) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID19295965
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cnn(C)c1C
InChIInChI=1S/C14H15ClN4O3/c1-8-11(7-17-19(8)2)14(20)22-18-13(16)10-6-9(15)4-5-12(10)21-3/h4-7H,1-3H3,(H2,16,18)
InChIKeySXPKEYFCLBDOTO-UHFFFAOYSA-N
XLogP1.87
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate
CID 19296062
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1-ethylpyrazole-3-carboxylate
CID 19295902
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
CID 19296169
[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19289965
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 19296166
(2-methoxyphenyl) 1,5-dimethylpyrazole-4-carboxylate
CID 47137693
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19291796
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromopyrazol-1-yl)propanoate
CID 19296040
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-chloro-2,2-difluoroacetate
CID 19296098
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
5-chloro-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methoxybenzamide
CID 19469091
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19293785

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate (CID 19295965) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cnn(C)c1C.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is SXPKEYFCLBDOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-8-11(7-17-19(8)2)14(20)22-18-13(16)10-6-9(15)4-5-12(10)21-3/h4-7H,1-3H3,(H2,16,18).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 322.75 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 19295965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).