6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

C19H24ClFN4O — CID 53372177

IUPAC6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCN1CCC(N2N=C3CN(Cc4ccc(F)c(Cl)c4)CCC3C2=O)CC1
InChIInChI=1S/C19H24ClFN4O/c1-23-7-4-14(5-8-23)25-19(26)15-6-9-24(12-18(15)22-25)11-13-2-3-17(21)16(20)10-13/h2-3,10,14-15H,4-9,11-12H2,1H3
InChIKeyHSNJRTRHTYXIBB-UHFFFAOYSA-N
MW378.88 g/mol
LogP2.59
Rot. Bonds3

About 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 53372177) has the molecular formula C19H24ClFN4O and a molecular weight of 378.88 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID53372177
Molecular FormulaC19H24ClFN4O
Molecular Weight378.88 g/mol
Exact Mass378.16
IUPAC Name6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCN1CCC(N2N=C3CN(Cc4ccc(F)c(Cl)c4)CCC3C2=O)CC1
InChIInChI=1S/C19H24ClFN4O/c1-23-7-4-14(5-8-23)25-19(26)15-6-9-24(12-18(15)22-25)11-13-2-3-17(21)16(20)10-13/h2-3,10,14-15H,4-9,11-12H2,1H3
InChIKeyHSNJRTRHTYXIBB-UHFFFAOYSA-N
XLogP2.59
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67373843
2-(4-chlorophenyl)-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 53373507
2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 53371917
1-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70735974
(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 86327531
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
CID 103038018
1-[1-[(3-chloro-4-fluorophenyl)methyl]azetidin-3-yl]piperazine
CID 81154667
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865382
7-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865381

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 53372177) is 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is CN1CCC(N2N=C3CN(Cc4ccc(F)c(Cl)c4)CCC3C2=O)CC1.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is HSNJRTRHTYXIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O/c1-23-7-4-14(5-8-23)25-19(26)15-6-9-24(12-18(15)22-25)11-13-2-3-17(21)16(20)10-13/h2-3,10,14-15H,4-9,11-12H2,1H3.
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 378.88 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53372177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).