ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

C18H21F2N3O2 — CID 138471702

IUPACethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccccc2C(F)F)c2c1CNCC2
InChIInChI=1S/C18H21F2N3O2/c1-3-25-18(24)16-14-10-21-9-8-15(14)23(22-16)11(2)12-6-4-5-7-13(12)17(19)20/h4-7,11,17,21H,3,8-10H2,1-2H3
InChIKeyDCDDDBDRLXKPCB-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.25
Rot. Bonds5

About ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 138471702) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID138471702
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Nameethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccccc2C(F)F)c2c1CNCC2
InChIInChI=1S/C18H21F2N3O2/c1-3-25-18(24)16-14-10-21-9-8-15(14)23(22-16)11(2)12-6-4-5-7-13(12)17(19)20/h4-7,11,17,21H,3,8-10H2,1-2H3
InChIKeyDCDDDBDRLXKPCB-UHFFFAOYSA-N
XLogP3.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 177302574
ethyl 2-[[2-(difluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 164771765
ethyl 1-(3-phenylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 56703895
ethyl 1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 82587186
5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 168818651
ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 110458985
ethyl (7R)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydrochloride
CID 177302757
ethyl 2-butan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738102
methyl 1-ethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 105462928
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl (6R,7R)-6,7-dimethyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate
CID 177302883
ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 171093944

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (CID 138471702) is ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(C(C)c2ccccc2C(F)F)c2c1CNCC2.
What is the InChIKey of ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is DCDDDBDRLXKPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-3-25-18(24)16-14-10-21-9-8-15(14)23(22-16)11(2)12-6-4-5-7-13(12)17(19)20/h4-7,11,17,21H,3,8-10H2,1-2H3.
What are the key properties of ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 138471702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).