2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C24H20N4O2 — CID 144736070

IUPAC2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2c1cccnc1
InChIInChI=1S/C24H20N4O2/c29-16-21-23(17-8-10-20(11-9-17)30-19-6-2-1-3-7-19)27-28-22(12-14-26-24(21)28)18-5-4-13-25-15-18/h1-11,13,15-16,22,26H,12,14H2
InChIKeyHHSQGAWROIHBKV-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.95
Rot. Bonds5

About 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde

2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 144736070) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID144736070
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2c1cccnc1
InChIInChI=1S/C24H20N4O2/c29-16-21-23(17-8-10-20(11-9-17)30-19-6-2-1-3-7-19)27-28-22(12-14-26-24(21)28)18-5-4-13-25-15-18/h1-11,13,15-16,22,26H,12,14H2
InChIKeyHHSQGAWROIHBKV-UHFFFAOYSA-N
XLogP4.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 144736070) is 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2c1cccnc1.
What is the InChIKey of 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is HHSQGAWROIHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c29-16-21-23(17-8-10-20(11-9-17)30-19-6-2-1-3-7-19)27-28-22(12-14-26-24(21)28)18-5-4-13-25-15-18/h1-11,13,15-16,22,26H,12,14H2.
What are the key properties of 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 396.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 144736070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).