[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone

C22H21ClFN3O2 — CID 50832791

IUPAC[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone
SMILESCn1nc(COCc2ccc(Cl)cc2)c2c1CCN(C(=O)c1ccccc1F)C2
InChIInChI=1S/C22H21ClFN3O2/c1-26-21-10-11-27(22(28)17-4-2-3-5-19(17)24)12-18(21)20(25-26)14-29-13-15-6-8-16(23)9-7-15/h2-9H,10-14H2,1H3
InChIKeyFOINCFJUICLYHH-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.13
Rot. Bonds5

About [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone

[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone (PubChem CID 50832791) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone
PubChem CID50832791
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone
SMILESCn1nc(COCc2ccc(Cl)cc2)c2c1CCN(C(=O)c1ccccc1F)C2
InChIInChI=1S/C22H21ClFN3O2/c1-26-21-10-11-27(22(28)17-4-2-3-5-19(17)24)12-18(21)20(25-26)14-29-13-15-6-8-16(23)9-7-15/h2-9H,10-14H2,1H3
InChIKeyFOINCFJUICLYHH-UHFFFAOYSA-N
XLogP4.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethanone
CID 50832655
1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one
CID 53018218
N-(4-chlorophenyl)-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018252
(4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 50832610
N-(4-fluorophenyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018232
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 46390314
N-[(4-chlorophenyl)methyl]-5-(2,6-difluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066494
1,3-benzodioxol-5-yl-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 50832763
(2-fluorophenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53019513
[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone
CID 83273718
ethyl 2-[[3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]acetate
CID 53018336
3-[(3-fluorophenyl)methoxymethyl]-1-methyl-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018328

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone (CID 50832791) is [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone is Cn1nc(COCc2ccc(Cl)cc2)c2c1CCN(C(=O)c1ccccc1F)C2.
What is the InChIKey of [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone?
The InChIKey is FOINCFJUICLYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-26-21-10-11-27(22(28)17-4-2-3-5-19(17)24)12-18(21)20(25-26)14-29-13-15-6-8-16(23)9-7-15/h2-9H,10-14H2,1H3.
What are the key properties of [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone?
[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone has a molecular weight of 413.88 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 50832791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).