(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C32H23FN4O5 — CID 19112734

IUPAC(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1F
InChIInChI=1S/C32H23FN4O5/c1-19-24(31(38)36(32(39)25(19)15-34)16-20-8-10-28-29(12-20)42-18-41-28)13-22-17-37(23-6-4-3-5-7-23)35-30(22)21-9-11-27(40-2)26(33)14-21/h3-14,17H,16,18H2,1-2H3/b24-13+
InChIKeyBNVJHZBJHCBZNJ-ZMOGYAJESA-N
MW562.56 g/mol
LogP5.21
Rot. Bonds6

About (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112734) has the molecular formula C32H23FN4O5 and a molecular weight of 562.56 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19112734
Molecular FormulaC32H23FN4O5
Molecular Weight562.56 g/mol
Exact Mass562.17
IUPAC Name(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1F
InChIInChI=1S/C32H23FN4O5/c1-19-24(31(38)36(32(39)25(19)15-34)16-20-8-10-28-29(12-20)42-18-41-28)13-22-17-37(23-6-4-3-5-7-23)35-30(22)21-9-11-27(40-2)26(33)14-21/h3-14,17H,16,18H2,1-2H3/b24-13+
InChIKeyBNVJHZBJHCBZNJ-ZMOGYAJESA-N
XLogP5.21
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112734) is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1F.
What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is BNVJHZBJHCBZNJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C32H23FN4O5/c1-19-24(31(38)36(32(39)25(19)15-34)16-20-8-10-28-29(12-20)42-18-41-28)13-22-17-37(23-6-4-3-5-7-23)35-30(22)21-9-11-27(40-2)26(33)14-21/h3-14,17H,16,18H2,1-2H3/b24-13+.
What are the key properties of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 562.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).