4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one

C33H26N4O2 — CID 4700191

IUPAC4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c1
InChIInChI=1S/C33H26N4O2/c1-2-39-29-20-12-15-25(21-29)31-26(23-36(34-31)27-16-8-4-9-17-27)22-30-32(24-13-6-3-7-14-24)35-37(33(30)38)28-18-10-5-11-19-28/h3-23H,2H2,1H3
InChIKeyUHOBHZISRJWVRS-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.77
Rot. Bonds7

About 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one

4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 4700191) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID4700191
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Name4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c1
InChIInChI=1S/C33H26N4O2/c1-2-39-29-20-12-15-25(21-29)31-26(23-36(34-31)27-16-8-4-9-17-27)22-30-32(24-13-6-3-7-14-24)35-37(33(30)38)28-18-10-5-11-19-28/h3-23H,2H2,1H3
InChIKeyUHOBHZISRJWVRS-UHFFFAOYSA-N
XLogP6.77
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 18830007
4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4700154
(4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44615339
(4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6192336
(4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 44615332
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1396050
(4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 6221278
(4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one
CID 166597272
4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 4700117
(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 19109732
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18829956
11-[(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6192616

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one (CID 4700191) is 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one is CCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c1.
What is the InChIKey of 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is UHOBHZISRJWVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2/c1-2-39-29-20-12-15-25(21-29)31-26(23-36(34-31)27-16-8-4-9-17-27)22-30-32(24-13-6-3-7-14-24)35-37(33(30)38)28-18-10-5-11-19-28/h3-23H,2H2,1H3.
What are the key properties of 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?
4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 510.60 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 4700191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).