2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

C20H18Cl2FN3O — CID 53371917

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESO=C1C2CCN(Cc3cccc(Cl)c3)CC2=NN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C20H18Cl2FN3O/c21-15-3-1-2-13(8-15)10-25-7-6-17-19(12-25)24-26(20(17)27)11-14-4-5-16(23)9-18(14)22/h1-5,8-9,17H,6-7,10-12H2
InChIKeyHIFXSWJERUGXIN-UHFFFAOYSA-N
MW406.29 g/mol
LogP4.35
Rot. Bonds4

About 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 53371917) has the molecular formula C20H18Cl2FN3O and a molecular weight of 406.29 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID53371917
Molecular FormulaC20H18Cl2FN3O
Molecular Weight406.29 g/mol
Exact Mass405.08
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESO=C1C2CCN(Cc3cccc(Cl)c3)CC2=NN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C20H18Cl2FN3O/c21-15-3-1-2-13(8-15)10-25-7-6-17-19(12-25)24-26(20(17)27)11-14-4-5-16(23)9-18(14)22/h1-5,8-9,17H,6-7,10-12H2
InChIKeyHIFXSWJERUGXIN-UHFFFAOYSA-N
XLogP4.35
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 53373507
1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine
CID 22194447
3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile
CID 53373509
6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 53372177
3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
CID 53372050
1-benzyl-4-(3-chlorophenyl)piperidin-3-one
CID 141447100
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838
[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(2,5-difluorophenyl)methanone
CID 42346116
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
7-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 100765296

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 53371917) is 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is O=C1C2CCN(Cc3cccc(Cl)c3)CC2=NN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is HIFXSWJERUGXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O/c21-15-3-1-2-13(8-15)10-25-7-6-17-19(12-25)24-26(20(17)27)11-14-4-5-16(23)9-18(14)22/h1-5,8-9,17H,6-7,10-12H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 406.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53371917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).