4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one

C23H24N4O2 — CID 91126364

IUPAC4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one
SMILESCCCCCC1=NN(c2ccccn2)C(=O)C1=C/C=C1/Oc2ccccc2N1C
InChIInChI=1S/C23H24N4O2/c1-3-4-5-10-18-17(23(28)27(25-18)21-13-8-9-16-24-21)14-15-22-26(2)19-11-6-7-12-20(19)29-22/h6-9,11-16H,3-5,10H2,1-2H3/b17-14?,22-15+
InChIKeyMFESMWXYKCCAKW-KAWCFNOKSA-N
MW388.47 g/mol
LogP4.66
Rot. Bonds6

About 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one

4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one (PubChem CID 91126364) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one
PubChem CID91126364
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one
SMILESCCCCCC1=NN(c2ccccn2)C(=O)C1=C/C=C1/Oc2ccccc2N1C
InChIInChI=1S/C23H24N4O2/c1-3-4-5-10-18-17(23(28)27(25-18)21-13-8-9-16-24-21)14-15-22-26(2)19-11-6-7-12-20(19)29-22/h6-9,11-16H,3-5,10H2,1-2H3/b17-14?,22-15+
InChIKeyMFESMWXYKCCAKW-KAWCFNOKSA-N
XLogP4.66
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.66
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one?
The IUPAC name of 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one (CID 91126364) is 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one.
What is the SMILES notation for 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one?
The canonical SMILES for 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one is CCCCCC1=NN(c2ccccn2)C(=O)C1=C/C=C1/Oc2ccccc2N1C.
What is the InChIKey of 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one?
The InChIKey is MFESMWXYKCCAKW-KAWCFNOKSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-3-4-5-10-18-17(23(28)27(25-18)21-13-8-9-16-24-21)14-15-22-26(2)19-11-6-7-12-20(19)29-22/h6-9,11-16H,3-5,10H2,1-2H3/b17-14?,22-15+.
What are the key properties of 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one?
4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one has a molecular weight of 388.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-pentyl-2-pyridin-2-ylpyrazol-3-one is sourced from PubChem (CID 91126364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).