ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate

C20H25FN4O4 — CID 53018336

IUPACethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2c(c(COCc3cccc(F)c3)nn2C)C1
InChIInChI=1S/C20H25FN4O4/c1-3-29-19(26)10-22-20(27)25-8-7-18-16(11-25)17(23-24(18)2)13-28-12-14-5-4-6-15(21)9-14/h4-6,9H,3,7-8,10-13H2,1-2H3,(H,22,27)
InChIKeyVAFXUTRPZXMJMQ-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.91
Rot. Bonds7

About ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate

ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate (PubChem CID 53018336) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate
PubChem CID53018336
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Nameethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2c(c(COCc3cccc(F)c3)nn2C)C1
InChIInChI=1S/C20H25FN4O4/c1-3-29-19(26)10-22-20(27)25-8-7-18-16(11-25)17(23-24(18)2)13-28-12-14-5-4-6-15(21)9-14/h4-6,9H,3,7-8,10-13H2,1-2H3,(H,22,27)
InChIKeyVAFXUTRPZXMJMQ-UHFFFAOYSA-N
XLogP1.91
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-fluorophenyl)methoxymethyl]-1-methyl-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018328
N-(3,5-dimethylphenyl)-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018360
1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethanone
CID 50832655
N-(4-fluorophenyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018232
3-[(3-fluorophenyl)methoxymethyl]-5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 53018477
3-[(3-fluorophenyl)methoxymethyl]-1-methyl-5-[(4-methylphenyl)methylsulfonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 53018476
[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone
CID 50832791
3-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxamide
CID 134071733
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 46390314
3-[(2-chloro-4-methylphenyl)methoxymethyl]-N-(4-ethylphenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 159236931
N-(4-chlorophenyl)-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018252
3-[(4-fluorophenoxy)methyl]-1-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate (CID 53018336) is ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCc2c(c(COCc3cccc(F)c3)nn2C)C1.
What is the InChIKey of ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate?
The InChIKey is VAFXUTRPZXMJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-3-29-19(26)10-22-20(27)25-8-7-18-16(11-25)17(23-24(18)2)13-28-12-14-5-4-6-15(21)9-14/h4-6,9H,3,7-8,10-13H2,1-2H3,(H,22,27).
What are the key properties of ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate?
ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate has a molecular weight of 404.44 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate is sourced from PubChem (CID 53018336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).