methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate

C19H17N3O2 — CID 2745673

IUPACmethyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1/C=N/c1ccc(C)cc1
InChIInChI=1S/C19H17N3O2/c1-14-8-10-15(11-9-14)20-13-18-17(19(23)24-2)12-21-22(18)16-6-4-3-5-7-16/h3-13H,1-2H3/b20-13+
InChIKeyLWOMUQUGSPRNGA-DEDYPNTBSA-N
MW319.36 g/mol
LogP3.72
Rot. Bonds4

About methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 2745673) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate
PubChem CID2745673
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Namemethyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1/C=N/c1ccc(C)cc1
InChIInChI=1S/C19H17N3O2/c1-14-8-10-15(11-9-14)20-13-18-17(19(23)24-2)12-21-22(18)16-6-4-3-5-7-16/h3-13H,1-2H3/b20-13+
InChIKeyLWOMUQUGSPRNGA-DEDYPNTBSA-N
XLogP3.72
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate (CID 2745673) is methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1/C=N/c1ccc(C)cc1.
What is the InChIKey of methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is LWOMUQUGSPRNGA-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-14-8-10-15(11-9-14)20-13-18-17(19(23)24-2)12-21-22(18)16-6-4-3-5-7-16/h3-13H,1-2H3/b20-13+.
What are the key properties of methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2745673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).