3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde

C21H18N4O — CID 155806429

IUPAC3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde
SMILESO=CN1N=C(c2cccc(Nc3ccncc3)c2)CC1c1ccccc1
InChIInChI=1S/C21H18N4O/c26-15-25-21(16-5-2-1-3-6-16)14-20(24-25)17-7-4-8-19(13-17)23-18-9-11-22-12-10-18/h1-13,15,21H,14H2,(H,22,23)
InChIKeyULUFVYPNBNMQJO-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.13
Rot. Bonds5

About 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde

3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 155806429) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID155806429
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde
SMILESO=CN1N=C(c2cccc(Nc3ccncc3)c2)CC1c1ccccc1
InChIInChI=1S/C21H18N4O/c26-15-25-21(16-5-2-1-3-6-16)14-20(24-25)17-7-4-8-19(13-17)23-18-9-11-22-12-10-18/h1-13,15,21H,14H2,(H,22,23)
InChIKeyULUFVYPNBNMQJO-UHFFFAOYSA-N
XLogP4.13
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde (CID 155806429) is 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde is O=CN1N=C(c2cccc(Nc3ccncc3)c2)CC1c1ccccc1.
What is the InChIKey of 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is ULUFVYPNBNMQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c26-15-25-21(16-5-2-1-3-6-16)14-20(24-25)17-7-4-8-19(13-17)23-18-9-11-22-12-10-18/h1-13,15,21H,14H2,(H,22,23).
What are the key properties of 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde?
3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 342.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 155806429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).