ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C18H21F2N3O3 — CID 126462167

IUPACethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCO)c2c1CN(Cc1c(F)cccc1F)CC2
InChIInChI=1S/C18H21F2N3O3/c1-2-26-18(25)17-13-11-22(7-6-16(13)23(21-17)8-9-24)10-12-14(19)4-3-5-15(12)20/h3-5,24H,2,6-11H2,1H3
InChIKeyCAULPKIHRPETOC-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.89
Rot. Bonds6

About ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 126462167) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID126462167
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Nameethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCO)c2c1CN(Cc1c(F)cccc1F)CC2
InChIInChI=1S/C18H21F2N3O3/c1-2-26-18(25)17-13-11-22(7-6-16(13)23(21-17)8-9-24)10-12-14(19)4-3-5-15(12)20/h3-5,24H,2,6-11H2,1H3
InChIKeyCAULPKIHRPETOC-UHFFFAOYSA-N
XLogP1.89
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Mfubinac
CID 58124744
Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl 2-fluorobenzoate
CID 3832966
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate
CID 118436647
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate
CID 118436748
US11098058, Example 21
CID 137408176
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
Ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
CID 2405031
Ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate
CID 23724292

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 126462167) is ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCO)c2c1CN(Cc1c(F)cccc1F)CC2.
What is the InChIKey of ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is CAULPKIHRPETOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-2-26-18(25)17-13-11-22(7-6-16(13)23(21-17)8-9-24)10-12-14(19)4-3-5-15(12)20/h3-5,24H,2,6-11H2,1H3.
What are the key properties of ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 126462167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).