(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone

C18H20Cl2N4O — CID 120936399

IUPAC(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone
SMILESO=C(N1CCc2cc(Cl)cc(Cl)c2C1)C1(n2cccn2)CCNCC1
InChIInChI=1S/C18H20Cl2N4O/c19-14-10-13-2-9-23(12-15(13)16(20)11-14)17(25)18(3-6-21-7-4-18)24-8-1-5-22-24/h1,5,8,10-11,21H,2-4,6-7,9,12H2
InChIKeyXMPXUUMQPCYROW-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.85
Rot. Bonds2

About (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone

(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone (PubChem CID 120936399) has the molecular formula C18H20Cl2N4O and a molecular weight of 379.29 g/mol. Its IUPAC name is (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone
PubChem CID120936399
Molecular FormulaC18H20Cl2N4O
Molecular Weight379.29 g/mol
Exact Mass378.10
IUPAC Name(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone
SMILESO=C(N1CCc2cc(Cl)cc(Cl)c2C1)C1(n2cccn2)CCNCC1
InChIInChI=1S/C18H20Cl2N4O/c19-14-10-13-2-9-23(12-15(13)16(20)11-14)17(25)18(3-6-21-7-4-18)24-8-1-5-22-24/h1,5,8,10-11,21H,2-4,6-7,9,12H2
InChIKeyXMPXUUMQPCYROW-UHFFFAOYSA-N
XLogP2.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone with MolForge

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120918188
phenyl-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120918643
(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 120922404
morpholin-4-yl-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120917128
(4-pyrazol-1-ylpiperidin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 120937777
(4-ethyl-4-methylpiperidin-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120930116
6-azaspiro[3.4]octan-6-yl-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120933196
4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazine-1-sulfonamide;hydrochloride
CID 120920971
N,N-diethyl-4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazine-1-carboxamide;hydrochloride
CID 120923593
(5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120929976
(4-pyrazol-1-ylpiperidin-4-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 120918558
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119340713

Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone?
The IUPAC name of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone (CID 120936399) is (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone.
What is the SMILES notation for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone?
The canonical SMILES for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone is O=C(N1CCc2cc(Cl)cc(Cl)c2C1)C1(n2cccn2)CCNCC1.
What is the InChIKey of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone?
The InChIKey is XMPXUUMQPCYROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O/c19-14-10-13-2-9-23(12-15(13)16(20)11-14)17(25)18(3-6-21-7-4-18)24-8-1-5-22-24/h1,5,8,10-11,21H,2-4,6-7,9,12H2.
What are the key properties of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone?
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone has a molecular weight of 379.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 120936399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).