4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde

C20H15FN4O — CID 45498724

IUPAC4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESCc1ccc(-c2nn3ccnc(Nc4cccc(F)c4)c3c2C=O)cc1
InChIInChI=1S/C20H15FN4O/c1-13-5-7-14(8-6-13)18-17(12-26)19-20(22-9-10-25(19)24-18)23-16-4-2-3-15(21)11-16/h2-12H,1H3,(H,22,23)
InChIKeyLCWHEHDLXYFWLI-UHFFFAOYSA-N
MW346.37 g/mol
LogP4.40
Rot. Bonds4

About 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde

4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde (PubChem CID 45498724) has the molecular formula C20H15FN4O and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde.

Molecular Properties

Compound Name4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde
PubChem CID45498724
Molecular FormulaC20H15FN4O
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESCc1ccc(-c2nn3ccnc(Nc4cccc(F)c4)c3c2C=O)cc1
InChIInChI=1S/C20H15FN4O/c1-13-5-7-14(8-6-13)18-17(12-26)19-20(22-9-10-25(19)24-18)23-16-4-2-3-15(21)11-16/h2-12H,1H3,(H,22,23)
InChIKeyLCWHEHDLXYFWLI-UHFFFAOYSA-N
XLogP4.40
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The IUPAC name of 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde (CID 45498724) is 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde.
What is the SMILES notation for 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The canonical SMILES for 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde is Cc1ccc(-c2nn3ccnc(Nc4cccc(F)c4)c3c2C=O)cc1.
What is the InChIKey of 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The InChIKey is LCWHEHDLXYFWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O/c1-13-5-7-14(8-6-13)18-17(12-26)19-20(22-9-10-25(19)24-18)23-16-4-2-3-15(21)11-16/h2-12H,1H3,(H,22,23).
What are the key properties of 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde?
4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde has a molecular weight of 346.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde is sourced from PubChem (CID 45498724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).