(6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine

C20H21N3O — CID 169231689

IUPAC(6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(OC)C(C)=C\C1=C(\C)c1cn(C)nc1-c1ccccc1
InChIInChI=1S/C20H21N3O/c1-13-10-16(18(21)11-19(13)24-4)14(2)17-12-23(3)22-20(17)15-8-6-5-7-9-15/h5-12,21H,1-4H3/b16-14+,21-18+
InChIKeyNNEFBZDOVHHDJN-JXUZPIMDSA-N
MW319.41 g/mol
LogP4.37
Rot. Bonds3

About (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine

(6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine (PubChem CID 169231689) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine
PubChem CID169231689
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(OC)C(C)=C\C1=C(\C)c1cn(C)nc1-c1ccccc1
InChIInChI=1S/C20H21N3O/c1-13-10-16(18(21)11-19(13)24-4)14(2)17-12-23(3)22-20(17)15-8-6-5-7-9-15/h5-12,21H,1-4H3/b16-14+,21-18+
InChIKeyNNEFBZDOVHHDJN-JXUZPIMDSA-N
XLogP4.37
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine?
The IUPAC name of (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine (CID 169231689) is (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=C(OC)C(C)=C\C1=C(\C)c1cn(C)nc1-c1ccccc1.
What is the InChIKey of (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine?
The InChIKey is NNEFBZDOVHHDJN-JXUZPIMDSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-10-16(18(21)11-19(13)24-4)14(2)17-12-23(3)22-20(17)15-8-6-5-7-9-15/h5-12,21H,1-4H3/b16-14+,21-18+.
What are the key properties of (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine?
(6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine has a molecular weight of 319.41 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 169231689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).