methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate

C18H20ClN3O2 — CID 118586511

IUPACmethyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate
SMILES[H]/N=C(/C=c1/c(C2CCOCC2)nn(-c2ccc(Cl)cc2)c1=C)OC
InChIInChI=1S/C18H20ClN3O2/c1-12-16(11-17(20)23-2)18(13-7-9-24-10-8-13)21-22(12)15-5-3-14(19)4-6-15/h3-6,11,13,20H,1,7-10H2,2H3/b16-11+,20-17-
InChIKeyJNGIGVOIEKQTIM-SSKWQKIPSA-N
MW345.83 g/mol
LogP2.23
Rot. Bonds3

About methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate

methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate (PubChem CID 118586511) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate.

Molecular Properties

Compound Namemethyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate
PubChem CID118586511
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Namemethyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate
SMILES[H]/N=C(/C=c1/c(C2CCOCC2)nn(-c2ccc(Cl)cc2)c1=C)OC
InChIInChI=1S/C18H20ClN3O2/c1-12-16(11-17(20)23-2)18(13-7-9-24-10-8-13)21-22(12)15-5-3-14(19)4-6-15/h3-6,11,13,20H,1,7-10H2,2H3/b16-11+,20-17-
InChIKeyJNGIGVOIEKQTIM-SSKWQKIPSA-N
XLogP2.23
TPSA60.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate?
The IUPAC name of methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate (CID 118586511) is methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate.
What is the SMILES notation for methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate?
The canonical SMILES for methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate is [H]/N=C(/C=c1/c(C2CCOCC2)nn(-c2ccc(Cl)cc2)c1=C)OC.
What is the InChIKey of methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate?
The InChIKey is JNGIGVOIEKQTIM-SSKWQKIPSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12-16(11-17(20)23-2)18(13-7-9-24-10-8-13)21-22(12)15-5-3-14(19)4-6-15/h3-6,11,13,20H,1,7-10H2,2H3/b16-11+,20-17-.
What are the key properties of methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate?
methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate has a molecular weight of 345.83 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate is sourced from PubChem (CID 118586511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).