3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

C22H14ClFN6O — CID 87527790

IUPAC3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2nc(Cl)cc(-c3cccnc3)n2)cc1-c1ccon1
InChIInChI=1S/C22H14ClFN6O/c23-21-11-18(14-5-3-8-25-12-14)26-22(27-21)19-10-20(17-7-9-31-29-17)30(28-19)13-15-4-1-2-6-16(15)24/h1-12H,13H2
InChIKeyMHISPGXYFPKYJA-UHFFFAOYSA-N
MW432.85 g/mol
LogP4.90
Rot. Bonds5

About 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 87527790) has the molecular formula C22H14ClFN6O and a molecular weight of 432.85 g/mol. Its IUPAC name is 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
PubChem CID87527790
Molecular FormulaC22H14ClFN6O
Molecular Weight432.85 g/mol
Exact Mass432.09
IUPAC Name3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2nc(Cl)cc(-c3cccnc3)n2)cc1-c1ccon1
InChIInChI=1S/C22H14ClFN6O/c23-21-11-18(14-5-3-8-25-12-14)26-22(27-21)19-10-20(17-7-9-31-29-17)30(28-19)13-15-4-1-2-6-16(15)24/h1-12H,13H2
InChIKeyMHISPGXYFPKYJA-UHFFFAOYSA-N
XLogP4.90
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (CID 87527790) is 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is Fc1ccccc1Cn1nc(-c2nc(Cl)cc(-c3cccnc3)n2)cc1-c1ccon1.
What is the InChIKey of 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is MHISPGXYFPKYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN6O/c23-21-11-18(14-5-3-8-25-12-14)26-22(27-21)19-10-20(17-7-9-31-29-17)30(28-19)13-15-4-1-2-6-16(15)24/h1-12H,13H2.
What are the key properties of 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 432.85 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 87527790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).