(E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine

C20H18N6O2 — CID 6903053

IUPAC(E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnnc2)cc1OC
InChIInChI=1S/C20H18N6O2/c1-27-18-9-8-15(10-19(18)28-2)20-16(11-23-25-13-21-22-14-25)12-26(24-20)17-6-4-3-5-7-17/h3-14H,1-2H3/b23-11+
InChIKeyGZMLPPMEXOFJTH-FOKLQQMPSA-N
MW374.40 g/mol
LogP3.03
Rot. Bonds6

About (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6903053) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6903053
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name(E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnnc2)cc1OC
InChIInChI=1S/C20H18N6O2/c1-27-18-9-8-15(10-19(18)28-2)20-16(11-23-25-13-21-22-14-25)12-26(24-20)17-6-4-3-5-7-17/h3-14H,1-2H3/b23-11+
InChIKeyGZMLPPMEXOFJTH-FOKLQQMPSA-N
XLogP3.03
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6903053) is (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnnc2)cc1OC.
What is the InChIKey of (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is GZMLPPMEXOFJTH-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-27-18-9-8-15(10-19(18)28-2)20-16(11-23-25-13-21-22-14-25)12-26(24-20)17-6-4-3-5-7-17/h3-14H,1-2H3/b23-11+.
What are the key properties of (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 374.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6903053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).