(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate

C22H20N2O2 — CID 7700088

IUPAC(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N2O2/c1-2-3-6-15-21(25)26-17-19-16-24(20-13-9-5-10-14-20)23-22(19)18-11-7-4-8-12-18/h2-16H,17H2,1H3/b3-2+,15-6+
InChIKeyHYXRRZSJYDMEFM-ZGQXEMDOSA-N
MW344.41 g/mol
LogP4.71
Rot. Bonds6

About (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate

(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 7700088) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate
PubChem CID7700088
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N2O2/c1-2-3-6-15-21(25)26-17-19-16-24(20-13-9-5-10-14-20)23-22(19)18-11-7-4-8-12-18/h2-16H,17H2,1H3/b3-2+,15-6+
InChIKeyHYXRRZSJYDMEFM-ZGQXEMDOSA-N
XLogP4.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
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CID 16608225
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
(1,3-diphenylpyrazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7703542
(1,3-diphenylpyrazol-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 27270686
(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55392353
(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate
CID 71896521
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2093367
(1,3-diphenylpyrazol-4-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 24600453
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate
CID 4846573

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate (CID 7700088) is (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is HYXRRZSJYDMEFM-ZGQXEMDOSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-2-3-6-15-21(25)26-17-19-16-24(20-13-9-5-10-14-20)23-22(19)18-11-7-4-8-12-18/h2-16H,17H2,1H3/b3-2+,15-6+.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate?
(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 344.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 7700088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).