1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde

C14H8ClFN4O — CID 121269235

IUPAC1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccnc(Cl)n2)nc1-c1ccc(F)cc1
InChIInChI=1S/C14H8ClFN4O/c15-14-17-6-5-12(18-14)20-7-10(8-21)13(19-20)9-1-3-11(16)4-2-9/h1-8H
InChIKeyUZYPQIAVGTZTFY-UHFFFAOYSA-N
MW302.70 g/mol
LogP2.93
Rot. Bonds3

About 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde

1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 121269235) has the molecular formula C14H8ClFN4O and a molecular weight of 302.70 g/mol. Its IUPAC name is 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID121269235
Molecular FormulaC14H8ClFN4O
Molecular Weight302.70 g/mol
Exact Mass302.04
IUPAC Name1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccnc(Cl)n2)nc1-c1ccc(F)cc1
InChIInChI=1S/C14H8ClFN4O/c15-14-17-6-5-12(18-14)20-7-10(8-21)13(19-20)9-1-3-11(16)4-2-9/h1-8H
InChIKeyUZYPQIAVGTZTFY-UHFFFAOYSA-N
XLogP2.93
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 52.93
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 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde (CID 121269235) is 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccnc(Cl)n2)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is UZYPQIAVGTZTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4O/c15-14-17-6-5-12(18-14)20-7-10(8-21)13(19-20)9-1-3-11(16)4-2-9/h1-8H.
What are the key properties of 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde?
1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 302.70 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 121269235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).