4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane

C22H29ClF3N3O2 — CID 145130962

IUPAC4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane
SMILESCC.CC.CCC.Cc1nn(-c2ccc(C(F)(F)F)cc2)c2ncc(C(=O)O)c(Cl)c12
InChIInChI=1S/C15H9ClF3N3O2.C3H8.2C2H6/c1-7-11-12(16)10(14(23)24)6-20-13(11)22(21-7)9-4-2-8(3-5-9)15(17,18)19;1-3-2;2*1-2/h2-6H,1H3,(H,23,24);3H2,1-2H3;2*1-2H3
InChIKeyQAOLWCRTSOZRAT-UHFFFAOYSA-N
MW459.94 g/mol
LogP7.57
Rot. Bonds2

About 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane

4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane (PubChem CID 145130962) has the molecular formula C22H29ClF3N3O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane
PubChem CID145130962
Molecular FormulaC22H29ClF3N3O2
Molecular Weight459.94 g/mol
Exact Mass459.19
IUPAC Name4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane
SMILESCC.CC.CCC.Cc1nn(-c2ccc(C(F)(F)F)cc2)c2ncc(C(=O)O)c(Cl)c12
InChIInChI=1S/C15H9ClF3N3O2.C3H8.2C2H6/c1-7-11-12(16)10(14(23)24)6-20-13(11)22(21-7)9-4-2-8(3-5-9)15(17,18)19;1-3-2;2*1-2/h2-6H,1H3,(H,23,24);3H2,1-2H3;2*1-2H3
InChIKeyQAOLWCRTSOZRAT-UHFFFAOYSA-N
XLogP7.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane?
The IUPAC name of 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane (CID 145130962) is 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane.
What is the SMILES notation for 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane?
The canonical SMILES for 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane is CC.CC.CCC.Cc1nn(-c2ccc(C(F)(F)F)cc2)c2ncc(C(=O)O)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane?
The InChIKey is QAOLWCRTSOZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2.C3H8.2C2H6/c1-7-11-12(16)10(14(23)24)6-20-13(11)22(21-7)9-4-2-8(3-5-9)15(17,18)19;1-3-2;2*1-2/h2-6H,1H3,(H,23,24);3H2,1-2H3;2*1-2H3.
What are the key properties of 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane?
4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane has a molecular weight of 459.94 g/mol, XLogP of 7.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethane;propane is sourced from PubChem (CID 145130962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).