(3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one

C22H20N2O2 — CID 56799096

IUPAC(3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one
SMILESCc1ccc(C)c2c1OC/C(=C\c1cnn(Cc3ccccc3)c1)C2=O
InChIInChI=1S/C22H20N2O2/c1-15-8-9-16(2)22-20(15)21(25)19(14-26-22)10-18-11-23-24(13-18)12-17-6-4-3-5-7-17/h3-11,13H,12,14H2,1-2H3/b19-10+
InChIKeyFOZJAQULACZKMR-VXLYETTFSA-N
MW344.41 g/mol
LogP4.21
Rot. Bonds3

About (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one

(3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one (PubChem CID 56799096) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one
PubChem CID56799096
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one
SMILESCc1ccc(C)c2c1OC/C(=C\c1cnn(Cc3ccccc3)c1)C2=O
InChIInChI=1S/C22H20N2O2/c1-15-8-9-16(2)22-20(15)21(25)19(14-26-22)10-18-11-23-24(13-18)12-17-6-4-3-5-7-17/h3-11,13H,12,14H2,1-2H3/b19-10+
InChIKeyFOZJAQULACZKMR-VXLYETTFSA-N
XLogP4.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 16582082
3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 75365038
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-N-phenylaniline
CID 8972029
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(5Z)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 51110726
1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 43471151
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-methylbenzamide
CID 8982077
6-(1-benzylpyrazol-4-yl)-5-methylmorpholin-3-one
CID 139343744
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 34427262
2-(1-benzylpyrazol-4-yl)-N-methylethanamine
CID 83886802
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one?
The IUPAC name of (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one (CID 56799096) is (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one.
What is the SMILES notation for (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one?
The canonical SMILES for (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one is Cc1ccc(C)c2c1OC/C(=C\c1cnn(Cc3ccccc3)c1)C2=O.
What is the InChIKey of (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one?
The InChIKey is FOZJAQULACZKMR-VXLYETTFSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-15-8-9-16(2)22-20(15)21(25)19(14-26-22)10-18-11-23-24(13-18)12-17-6-4-3-5-7-17/h3-11,13H,12,14H2,1-2H3/b19-10+.
What are the key properties of (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one?
(3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one has a molecular weight of 344.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one is sourced from PubChem (CID 56799096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).