methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate

C19H19F2N3O2 — CID 29091603

IUPACmethyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCc1ccc(-c2cc(C(F)F)c3c(C)nn(CC(=O)OC)c3n2)cc1
InChIInChI=1S/C19H19F2N3O2/c1-4-12-5-7-13(8-6-12)15-9-14(18(20)21)17-11(2)23-24(19(17)22-15)10-16(25)26-3/h5-9,18H,4,10H2,1-3H3
InChIKeyXIPMYGJKKBPHGS-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.08
Rot. Bonds5

About methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate

methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate (PubChem CID 29091603) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate
PubChem CID29091603
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namemethyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCc1ccc(-c2cc(C(F)F)c3c(C)nn(CC(=O)OC)c3n2)cc1
InChIInChI=1S/C19H19F2N3O2/c1-4-12-5-7-13(8-6-12)15-9-14(18(20)21)17-11(2)23-24(19(17)22-15)10-16(25)26-3/h5-9,18H,4,10H2,1-3H3
InChIKeyXIPMYGJKKBPHGS-UHFFFAOYSA-N
XLogP4.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate (CID 29091603) is methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate is CCc1ccc(-c2cc(C(F)F)c3c(C)nn(CC(=O)OC)c3n2)cc1.
What is the InChIKey of methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate?
The InChIKey is XIPMYGJKKBPHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c1-4-12-5-7-13(8-6-12)15-9-14(18(20)21)17-11(2)23-24(19(17)22-15)10-16(25)26-3/h5-9,18H,4,10H2,1-3H3.
What are the key properties of methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate?
methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate has a molecular weight of 359.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethyl)-6-(4-ethylphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate is sourced from PubChem (CID 29091603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).