methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate

C21H21N3O2 — CID 12883491

IUPACmethyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(/C(=N/c2cccc(C)c2C)c2ccccc2)n1
InChIInChI=1S/C21H21N3O2/c1-14-9-8-12-18(16(14)3)22-20(17-10-6-5-7-11-17)24-15(2)13-19(23-24)21(25)26-4/h5-13H,1-4H3/b22-20+
InChIKeyCQRMLSVUXYGKDI-LSDHQDQOSA-N
MW347.42 g/mol
LogP4.22
Rot. Bonds3

About methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate

methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate (PubChem CID 12883491) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate
PubChem CID12883491
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namemethyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(/C(=N/c2cccc(C)c2C)c2ccccc2)n1
InChIInChI=1S/C21H21N3O2/c1-14-9-8-12-18(16(14)3)22-20(17-10-6-5-7-11-17)24-15(2)13-19(23-24)21(25)26-4/h5-13H,1-4H3/b22-20+
InChIKeyCQRMLSVUXYGKDI-LSDHQDQOSA-N
XLogP4.22
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
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 methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate (CID 12883491) is methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate is COC(=O)c1cc(C)n(/C(=N/c2cccc(C)c2C)c2ccccc2)n1.
What is the InChIKey of methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is CQRMLSVUXYGKDI-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-9-8-12-18(16(14)3)22-20(17-10-6-5-7-11-17)24-15(2)13-19(23-24)21(25)26-4/h5-13H,1-4H3/b22-20+.
What are the key properties of methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate?
methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-(2,3-dimethylphenyl)-C-phenylcarbonimidoyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 12883491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).