(2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one

C25H19N3O2 — CID 24583141

IUPAC(2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C\c2cn(Cc3ccccc3)nc2-c2cccnc2)Cc2c(O)cccc21
InChIInChI=1S/C25H19N3O2/c29-23-10-4-9-21-22(23)13-19(25(21)30)12-20-16-28(15-17-6-2-1-3-7-17)27-24(20)18-8-5-11-26-14-18/h1-12,14,16,29H,13,15H2/b19-12-
InChIKeyOVUIOHUGWCTNQL-UNOMPAQXSA-N
MW393.45 g/mol
LogP4.52
Rot. Bonds4

About (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one

(2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one (PubChem CID 24583141) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one
PubChem CID24583141
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name(2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C\c2cn(Cc3ccccc3)nc2-c2cccnc2)Cc2c(O)cccc21
InChIInChI=1S/C25H19N3O2/c29-23-10-4-9-21-22(23)13-19(25(21)30)12-20-16-28(15-17-6-2-1-3-7-17)27-24(20)18-8-5-11-26-14-18/h1-12,14,16,29H,13,15H2/b19-12-
InChIKeyOVUIOHUGWCTNQL-UNOMPAQXSA-N
XLogP4.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one
CID 2161039
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
CID 9236811
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967109
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9175064
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7947167
3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 75919021
ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
CID 45119619
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile
CID 74274578
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
CID 98677994

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one?
The IUPAC name of (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one (CID 24583141) is (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one?
The canonical SMILES for (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one is O=C1/C(=C\c2cn(Cc3ccccc3)nc2-c2cccnc2)Cc2c(O)cccc21.
What is the InChIKey of (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one?
The InChIKey is OVUIOHUGWCTNQL-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H19N3O2/c29-23-10-4-9-21-22(23)13-19(25(21)30)12-20-16-28(15-17-6-2-1-3-7-17)27-24(20)18-8-5-11-26-14-18/h1-12,14,16,29H,13,15H2/b19-12-.
What are the key properties of (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one?
(2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one has a molecular weight of 393.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one is sourced from PubChem (CID 24583141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).