benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate

C20H20N4O3 — CID 25224079

IUPACbenzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCOc1ccc(/C=N/Nc2n[nH]c(C)c2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H20N4O3/c1-14-18(20(25)27-13-16-6-4-3-5-7-16)19(24-22-14)23-21-12-15-8-10-17(26-2)11-9-15/h3-12H,13H2,1-2H3,(H2,22,23,24)/b21-12+
InChIKeyZLJYXNYGTKUILY-CIAFOILYSA-N
MW364.41 g/mol
LogP3.53
Rot. Bonds7

About benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate

benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 25224079) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID25224079
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namebenzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCOc1ccc(/C=N/Nc2n[nH]c(C)c2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H20N4O3/c1-14-18(20(25)27-13-16-6-4-3-5-7-16)19(24-22-14)23-21-12-15-8-10-17(26-2)11-9-15/h3-12H,13H2,1-2H3,(H2,22,23,24)/b21-12+
InChIKeyZLJYXNYGTKUILY-CIAFOILYSA-N
XLogP3.53
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate (CID 25224079) is benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate is COc1ccc(/C=N/Nc2n[nH]c(C)c2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is ZLJYXNYGTKUILY-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-18(20(25)27-13-16-6-4-3-5-7-16)19(24-22-14)23-21-12-15-8-10-17(26-2)11-9-15/h3-12H,13H2,1-2H3,(H2,22,23,24)/b21-12+.
What are the key properties of benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 25224079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).