N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine

C17H17FN4O2 — CID 123227004

IUPACN-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine
SMILESCOc1cc(F)cc(C=C2C=CCOC2=NNc2cnn(C)c2)c1
InChIInChI=1S/C17H17FN4O2/c1-22-11-15(10-19-22)20-21-17-13(4-3-5-24-17)6-12-7-14(18)9-16(8-12)23-2/h3-4,6-11,20H,5H2,1-2H3
InChIKeyDIUOBANSIBIVST-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.96
Rot. Bonds4

About N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine

N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine (PubChem CID 123227004) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine
PubChem CID123227004
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC NameN-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine
SMILESCOc1cc(F)cc(C=C2C=CCOC2=NNc2cnn(C)c2)c1
InChIInChI=1S/C17H17FN4O2/c1-22-11-15(10-19-22)20-21-17-13(4-3-5-24-17)6-12-7-14(18)9-16(8-12)23-2/h3-4,6-11,20H,5H2,1-2H3
InChIKeyDIUOBANSIBIVST-UHFFFAOYSA-N
XLogP2.96
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine?
The IUPAC name of N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine (CID 123227004) is N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine is COc1cc(F)cc(C=C2C=CCOC2=NNc2cnn(C)c2)c1.
What is the InChIKey of N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine?
The InChIKey is DIUOBANSIBIVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-22-11-15(10-19-22)20-21-17-13(4-3-5-24-17)6-12-7-14(18)9-16(8-12)23-2/h3-4,6-11,20H,5H2,1-2H3.
What are the key properties of N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine?
N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine has a molecular weight of 328.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-fluoro-5-methoxyphenyl)methylidene]-2H-pyran-6-ylidene]amino]-1-methylpyrazol-4-amine is sourced from PubChem (CID 123227004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).