ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

C24H17ClF3N3O4 — CID 2473566

IUPACethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2c1c(C)nn2-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H17ClF3N3O4/c1-3-33-23(32)15-10-17(13-4-7-19-20(8-13)35-11-34-19)29-22-21(15)12(2)30-31(22)18-9-14(24(26,27)28)5-6-16(18)25/h4-10H,3,11H2,1-2H3
InChIKeyXARSRIUKVDCRPY-UHFFFAOYSA-N
MW503.86 g/mol
LogP5.97
Rot. Bonds4

About ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 2473566) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID2473566
Molecular FormulaC24H17ClF3N3O4
Molecular Weight503.86 g/mol
Exact Mass503.09
IUPAC Nameethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2c1c(C)nn2-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H17ClF3N3O4/c1-3-33-23(32)15-10-17(13-4-7-19-20(8-13)35-11-34-19)29-22-21(15)12(2)30-31(22)18-9-14(24(26,27)28)5-6-16(18)25/h4-10H,3,11H2,1-2H3
InChIKeyXARSRIUKVDCRPY-UHFFFAOYSA-N
XLogP5.97
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 2473566) is ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2c1c(C)nn2-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XARSRIUKVDCRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c1-3-33-23(32)15-10-17(13-4-7-19-20(8-13)35-11-34-19)29-22-21(15)12(2)30-31(22)18-9-14(24(26,27)28)5-6-16(18)25/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 503.86 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 2473566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).