ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate

C17H18FN3O2 — CID 142853302

IUPACethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2F)c2c1C(C)CC=N2
InChIInChI=1S/C17H18FN3O2/c1-3-23-17(22)15-14-11(2)8-9-19-16(14)21(20-15)10-12-6-4-5-7-13(12)18/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeyLUJYNTOJWFIZPO-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.46
Rot. Bonds4

About ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 142853302) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate
PubChem CID142853302
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2F)c2c1C(C)CC=N2
InChIInChI=1S/C17H18FN3O2/c1-3-23-17(22)15-14-11(2)8-9-19-16(14)21(20-15)10-12-6-4-5-7-13(12)18/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeyLUJYNTOJWFIZPO-UHFFFAOYSA-N
XLogP3.46
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
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CID 154637010
methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate
CID 12883477
5-(tert-butyl) 3-ethyl 1-(4-fluorobenzyl)-7-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 91864710
Ethyl 1-(4-fluorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 5203865
Ethyl 1-benzyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82634786
5-(tert-butyl) 3-ethyl 1-(4-fluorobenzyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 91864699
ethyl 1-benzyl-5-methyl-1H-pyrazole-3-carboxylate
CID 2755348
ethyl 5-[(3,5-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 28390196
ethyl 5-[(2,5-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 126460190
ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
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CID 19768527

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate (CID 142853302) is ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate is CCOC(=O)c1nn(Cc2ccccc2F)c2c1C(C)CC=N2.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate?
The InChIKey is LUJYNTOJWFIZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-3-23-17(22)15-14-11(2)8-9-19-16(14)21(20-15)10-12-6-4-5-7-13(12)18/h4-7,9,11H,3,8,10H2,1-2H3.
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 142853302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).