4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C23H23N2O5- — CID 7303759

IUPAC4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCC(C)C
InChIInChI=1S/C23H24N2O5/c1-14(2)13-30-20-10-5-16(12-21(20)29-4)11-19-15(3)24-25(22(19)26)18-8-6-17(7-9-18)23(27)28/h5-12,14H,13H2,1-4H3,(H,27,28)/p-1/b19-11-
InChIKeyOPEBOSNZESWIPC-ODLFYWEKSA-M
MW407.45 g/mol
LogP2.90
Rot. Bonds7

About 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7303759) has the molecular formula C23H23N2O5- and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7303759
Molecular FormulaC23H23N2O5-
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCC(C)C
InChIInChI=1S/C23H24N2O5/c1-14(2)13-30-20-10-5-16(12-21(20)29-4)11-19-15(3)24-25(22(19)26)18-8-6-17(7-9-18)23(27)28/h5-12,14H,13H2,1-4H3,(H,27,28)/p-1/b19-11-
InChIKeyOPEBOSNZESWIPC-ODLFYWEKSA-M
XLogP2.90
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 1016253
(4E)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214181
(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
CID 1327439
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7462130
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327
(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 3118157
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 143349084
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7303759) is 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCC(C)C.
What is the InChIKey of 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is OPEBOSNZESWIPC-ODLFYWEKSA-M. The full InChI is InChI=1S/C23H24N2O5/c1-14(2)13-30-20-10-5-16(12-21(20)29-4)11-19-15(3)24-25(22(19)26)18-8-6-17(7-9-18)23(27)28/h5-12,14H,13H2,1-4H3,(H,27,28)/p-1/b19-11-.
What are the key properties of 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 407.45 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7303759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).