ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate

C15H17N3O3 — CID 59355050

IUPACethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCO/C=N/c1c(-c2ccccc2)n[nH]c1C(=O)OCC
InChIInChI=1S/C15H17N3O3/c1-3-20-10-16-13-12(11-8-6-5-7-9-11)17-18-14(13)15(19)21-4-2/h5-10H,3-4H2,1-2H3,(H,17,18)/b16-10+
InChIKeyWSXRQIUJFRYXRM-MHWRWJLKSA-N
MW287.32 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate

ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 59355050) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID59355050
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCO/C=N/c1c(-c2ccccc2)n[nH]c1C(=O)OCC
InChIInChI=1S/C15H17N3O3/c1-3-20-10-16-13-12(11-8-6-5-7-9-11)17-18-14(13)15(19)21-4-2/h5-10H,3-4H2,1-2H3,(H,17,18)/b16-10+
InChIKeyWSXRQIUJFRYXRM-MHWRWJLKSA-N
XLogP2.95
TPSA76.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.95
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate (CID 59355050) is ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate is CCO/C=N/c1c(-c2ccccc2)n[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is WSXRQIUJFRYXRM-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-20-10-16-13-12(11-8-6-5-7-9-11)17-18-14(13)15(19)21-4-2/h5-10H,3-4H2,1-2H3,(H,17,18)/b16-10+.
What are the key properties of ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate?
ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethoxymethylideneamino)-3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 59355050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).