[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate

C24H18N2O3 — CID 98063760

IUPAC[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O3/c1-17-22(23(27)26(25-17)20-10-6-3-7-11-20)16-18-12-14-21(15-13-18)29-24(28)19-8-4-2-5-9-19/h2-16H,1H3/b22-16-
InChIKeyAKWVXYQCEAVGRK-JWGURIENSA-N
MW382.42 g/mol
LogP4.71
Rot. Bonds4

About [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate

[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate (PubChem CID 98063760) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
PubChem CID98063760
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O3/c1-17-22(23(27)26(25-17)20-10-6-3-7-11-20)16-18-12-14-21(15-13-18)29-24(28)19-8-4-2-5-9-19/h2-16H,1H3/b22-16-
InChIKeyAKWVXYQCEAVGRK-JWGURIENSA-N
XLogP4.71
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.71
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]benzoate
CID 7369363
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
CID 94831467
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
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-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
[4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate
CID 1297600
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate (CID 98063760) is [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate?
The InChIKey is AKWVXYQCEAVGRK-JWGURIENSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-17-22(23(27)26(25-17)20-10-6-3-7-11-20)16-18-12-14-21(15-13-18)29-24(28)19-8-4-2-5-9-19/h2-16H,1H3/b22-16-.
What are the key properties of [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate?
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate has a molecular weight of 382.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 98063760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).