ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C18H17ClFN3O2 — CID 126741936

IUPACethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C18H17ClFN3O2/c1-4-25-18(24)14-9-13(19)15-16(10(2)3)22-23(17(15)21-14)12-7-5-11(20)6-8-12/h5-10H,4H2,1-3H3
InChIKeyBIBKAIZBYTZZCC-UHFFFAOYSA-N
MW361.80 g/mol
LogP4.51
Rot. Bonds4

About ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741936) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741936
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Nameethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C18H17ClFN3O2/c1-4-25-18(24)14-9-13(19)15-16(10(2)3)22-23(17(15)21-14)12-7-5-11(20)6-8-12/h5-10H,4H2,1-3H3
InChIKeyBIBKAIZBYTZZCC-UHFFFAOYSA-N
XLogP4.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741936) is ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is BIBKAIZBYTZZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-4-25-18(24)14-9-13(19)15-16(10(2)3)22-23(17(15)21-14)12-7-5-11(20)6-8-12/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 361.80 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).