CID 42604299

C26H20FeN2O+2 — CID 42604299

IUPAC—
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccccc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H15N2O.C5H5.Fe/c24-15-17-14-23(18-10-2-1-3-11-18)22-21(17)20-13-7-6-12-19(20)16-8-4-5-9-16;1-2-4-5-3-1;/h1-15H;1-5H;/q;;+2
InChIKeyDBRLLHRRBQCBPE-UHFFFAOYSA-N
MW432.30 g/mol
LogP5.12
Rot. Bonds4

About CID 42604299

CID 42604299 (PubChem CID 42604299) has the molecular formula C26H20FeN2O+2 and a molecular weight of 432.30 g/mol.

Molecular Properties

Compound NameCID 42604299
PubChem CID42604299
Molecular FormulaC26H20FeN2O+2
Molecular Weight432.30 g/mol
Exact Mass432.09
IUPAC Name—
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccccc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H15N2O.C5H5.Fe/c24-15-17-14-23(18-10-2-1-3-11-18)22-21(17)20-13-7-6-12-19(20)16-8-4-5-9-16;1-2-4-5-3-1;/h1-15H;1-5H;/q;;+2
InChIKeyDBRLLHRRBQCBPE-UHFFFAOYSA-N
XLogP5.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.30
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 2316430
3-(2,6-difluorophenyl)-1-phenylpyrazole-4-carbaldehyde
CID 43324252
1-(4-bromophenyl)-3-(2-chlorophenyl)pyrazole-4-carbaldehyde
CID 43324169
3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 12073551
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carbaldehyde
CID 39095577
3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 818637
3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 152594279
3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile
CID 63990735
3-(4-azidophenyl)-1-phenylpyrazole-4-carbaldehyde
CID 4060798
3-(5-bromo-3-fluoro-2-pyridinyl)-1-phenylpyrazole-4-carbaldehyde
CID 114798117
3-cyclopropyl-1-phenylpyrazole-4-carbaldehyde
CID 83885760

Frequently Asked Questions

What is the IUPAC name of CID 42604299?
The IUPAC name of CID 42604299 (CID 42604299) is not available.
What is the SMILES notation for CID 42604299?
The canonical SMILES for CID 42604299 is O=Cc1cn(-c2ccccc2)nc1-c1ccccc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 42604299?
The InChIKey is DBRLLHRRBQCBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2O.C5H5.Fe/c24-15-17-14-23(18-10-2-1-3-11-18)22-21(17)20-13-7-6-12-19(20)16-8-4-5-9-16;1-2-4-5-3-1;/h1-15H;1-5H;/q;;+2.
What are the key properties of CID 42604299?
CID 42604299 has a molecular weight of 432.30 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42604299 is sourced from PubChem (CID 42604299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).