3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

C14H8Cl2N4O — CID 43531822

IUPAC3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ncccn2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2N4O/c15-10-2-3-11(12(16)6-10)13-9(8-21)7-20(19-13)14-17-4-1-5-18-14/h1-8H
InChIKeyBHRCYNFDNJGPGG-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.45
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (PubChem CID 43531822) has the molecular formula C14H8Cl2N4O and a molecular weight of 319.15 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
PubChem CID43531822
Molecular FormulaC14H8Cl2N4O
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ncccn2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2N4O/c15-10-2-3-11(12(16)6-10)13-9(8-21)7-20(19-13)14-17-4-1-5-18-14/h1-8H
InChIKeyBHRCYNFDNJGPGG-UHFFFAOYSA-N
XLogP3.45
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.45
H-Bond Donors ≤ 50
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 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (CID 43531822) is 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ncccn2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The InChIKey is BHRCYNFDNJGPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O/c15-10-2-3-11(12(16)6-10)13-9(8-21)7-20(19-13)14-17-4-1-5-18-14/h1-8H.
What are the key properties of 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 319.15 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43531822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).