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

C22H21ClFN3O2 — CID 50832524

IUPAC(4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCn1nc(COCc2ccccc2F)c2c1CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H21ClFN3O2/c1-26-21-10-11-27(22(28)15-6-8-17(23)9-7-15)12-18(21)20(25-26)14-29-13-16-4-2-3-5-19(16)24/h2-9H,10-14H2,1H3
InChIKeyUPBUYPCWINZRCW-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.13
Rot. Bonds5

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

(4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 50832524) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID50832524
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name(4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCn1nc(COCc2ccccc2F)c2c1CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H21ClFN3O2/c1-26-21-10-11-27(22(28)15-6-8-17(23)9-7-15)12-18(21)20(25-26)14-29-13-16-4-2-3-5-19(16)24/h2-9H,10-14H2,1H3
InChIKeyUPBUYPCWINZRCW-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

6-(4-Chlorophenyl)-N-(4-fluoro-2-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889753
6-(4-Chlorophenyl)-N-(3,4-difluorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889748
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 50832540
[6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl][4-(4-fluorophenyl)piperazino]methanone
CID 91889706
6-(4-Chlorophenyl)-N-(3-fluorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889747
N-(3-Chloro-4-fluorophenyl)-6-(4-chlorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889751
6-(4-Chlorophenyl)-N-(3-fluoro-4-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889752
N-[(3-Chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889820
1-(4-Chlorophenyl)-4-[6-(4-chlorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carbonyl]piperazine
CID 91889708
6-(4-Chlorophenyl)-N-(4-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889724
ethyl 1-(4-chlorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 3712784
Ethyl 5-[(4-chlorophenyl)methyl]-6-{[(4-fluorophenyl)methyl]carbamoyl}-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279332

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (CID 50832524) is (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is Cn1nc(COCc2ccccc2F)c2c1CCN(C(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is UPBUYPCWINZRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-26-21-10-11-27(22(28)15-6-8-17(23)9-7-15)12-18(21)20(25-26)14-29-13-16-4-2-3-5-19(16)24/h2-9H,10-14H2,1H3.
What are the key properties of (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
(4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]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 (4-chlorophenyl)-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 50832524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).