(2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate

C17H15ClN2O2 — CID 139086823

IUPAC(2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate
SMILESCOc1ccc([C@H]2CC([O-])=N/[N+]2=C\c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN2O2/c1-22-15-8-4-13(5-9-15)16-10-17(21)19-20(16)11-12-2-6-14(18)7-3-12/h2-9,11,16H,10H2,1H3/b20-11-/t16-/m1/s1
InChIKeyDWXIEGGRGAJZOT-IWEBCOIVSA-N
MW314.77 g/mol
LogP2.60
Rot. Bonds3

About (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate

(2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 139086823) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID139086823
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name(2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate
SMILESCOc1ccc([C@H]2CC([O-])=N/[N+]2=C\c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN2O2/c1-22-15-8-4-13(5-9-15)16-10-17(21)19-20(16)11-12-2-6-14(18)7-3-12/h2-9,11,16H,10H2,1H3/b20-11-/t16-/m1/s1
InChIKeyDWXIEGGRGAJZOT-IWEBCOIVSA-N
XLogP2.60
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate (CID 139086823) is (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate is COc1ccc([C@H]2CC([O-])=N/[N+]2=C\c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is DWXIEGGRGAJZOT-IWEBCOIVSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-22-15-8-4-13(5-9-15)16-10-17(21)19-20(16)11-12-2-6-14(18)7-3-12/h2-9,11,16H,10H2,1H3/b20-11-/t16-/m1/s1.
What are the key properties of (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 314.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R)-2-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 139086823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).