(4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole

C25H19ClN2O — CID 58691564

IUPAC(4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole
SMILESCc1ccc(/C(=C2\Oc3ccccc3-c3nn(C)cc32)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H19ClN2O/c1-16-10-12-17(13-11-16)23(18-6-5-7-19(26)14-18)25-21-15-28(2)27-24(21)20-8-3-4-9-22(20)29-25/h3-15H,1-2H3/b25-23+
InChIKeyVVXCLZYVVDRWOS-WJTDDFOZSA-N
MW398.89 g/mol
LogP6.36
Rot. Bonds2

About (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole

(4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole (PubChem CID 58691564) has the molecular formula C25H19ClN2O and a molecular weight of 398.89 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole
PubChem CID58691564
Molecular FormulaC25H19ClN2O
Molecular Weight398.89 g/mol
Exact Mass398.12
IUPAC Name(4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole
SMILESCc1ccc(/C(=C2\Oc3ccccc3-c3nn(C)cc32)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H19ClN2O/c1-16-10-12-17(13-11-16)23(18-6-5-7-19(26)14-18)25-21-15-28(2)27-24(21)20-8-3-4-9-22(20)29-25/h3-15H,1-2H3/b25-23+
InChIKeyVVXCLZYVVDRWOS-WJTDDFOZSA-N
XLogP6.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole (CID 58691564) is (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole is Cc1ccc(/C(=C2\Oc3ccccc3-c3nn(C)cc32)c2cccc(Cl)c2)cc1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole?
The InChIKey is VVXCLZYVVDRWOS-WJTDDFOZSA-N. The full InChI is InChI=1S/C25H19ClN2O/c1-16-10-12-17(13-11-16)23(18-6-5-7-19(26)14-18)25-21-15-28(2)27-24(21)20-8-3-4-9-22(20)29-25/h3-15H,1-2H3/b25-23+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole?
(4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole has a molecular weight of 398.89 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-(4-methylphenyl)methylidene]-2-methylchromeno[4,3-c]pyrazole is sourced from PubChem (CID 58691564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).