[4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate

C24H20N2O3 — CID 1297600

IUPAC[4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccc4ccccc4c3)N=C2C)cc1
InChIInChI=1S/C24H20N2O3/c1-3-23(27)29-21-12-8-17(9-13-21)14-22-16(2)25-26(24(22)28)20-11-10-18-6-4-5-7-19(18)15-20/h4-15H,3H2,1-2H3/b22-14+
InChIKeyONFKLVJBOAVVLN-HYARGMPZSA-N
MW384.44 g/mol
LogP4.96
Rot. Bonds4

About [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate

[4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate (PubChem CID 1297600) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate
PubChem CID1297600
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name[4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccc4ccccc4c3)N=C2C)cc1
InChIInChI=1S/C24H20N2O3/c1-3-23(27)29-21-12-8-17(9-13-21)14-22-16(2)25-26(24(22)28)20-11-10-18-6-4-5-7-19(18)15-20/h4-15H,3H2,1-2H3/b22-14+
InChIKeyONFKLVJBOAVVLN-HYARGMPZSA-N
XLogP4.96
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
(4E)-2-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1122057
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one
CID 7827599
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
CID 94831467

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate?
The IUPAC name of [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate (CID 1297600) is [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate.
What is the SMILES notation for [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate?
The canonical SMILES for [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate is CCC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccc4ccccc4c3)N=C2C)cc1.
What is the InChIKey of [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate?
The InChIKey is ONFKLVJBOAVVLN-HYARGMPZSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-3-23(27)29-21-12-8-17(9-13-21)14-22-16(2)25-26(24(22)28)20-11-10-18-6-4-5-7-19(18)15-20/h4-15H,3H2,1-2H3/b22-14+.
What are the key properties of [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate?
[4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate has a molecular weight of 384.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate is sourced from PubChem (CID 1297600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).