2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole

C20H16ClF3N4O2 — CID 50793763

IUPAC2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2ccc(Cl)cc2)nc1COc1cc(C(F)(F)F)c2c(C)nn(C)c2n1
InChIInChI=1S/C20H16ClF3N4O2/c1-10-17-14(20(22,23)24)8-16(26-18(17)28(3)27-10)29-9-15-11(2)30-19(25-15)12-4-6-13(21)7-5-12/h4-8H,9H2,1-3H3
InChIKeyJNURZKVHTSZYIT-UHFFFAOYSA-N
MW436.82 g/mol
LogP5.49
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole

2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole (PubChem CID 50793763) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole
PubChem CID50793763
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2ccc(Cl)cc2)nc1COc1cc(C(F)(F)F)c2c(C)nn(C)c2n1
InChIInChI=1S/C20H16ClF3N4O2/c1-10-17-14(20(22,23)24)8-16(26-18(17)28(3)27-10)29-9-15-11(2)30-19(25-15)12-4-6-13(21)7-5-12/h4-8H,9H2,1-3H3
InChIKeyJNURZKVHTSZYIT-UHFFFAOYSA-N
XLogP5.49
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole (CID 50793763) is 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole is Cc1oc(-c2ccc(Cl)cc2)nc1COc1cc(C(F)(F)F)c2c(C)nn(C)c2n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole?
The InChIKey is JNURZKVHTSZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-10-17-14(20(22,23)24)8-16(26-18(17)28(3)27-10)29-9-15-11(2)30-19(25-15)12-4-6-13(21)7-5-12/h4-8H,9H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole?
2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole has a molecular weight of 436.82 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 50793763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).