2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H20ClN3O — CID 154971938

IUPAC2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2ccccc2CCN1C(=O)Cc1c(Cl)cccc1-c1cn[nH]c1
InChIInChI=1S/C21H20ClN3O/c1-14-17-6-3-2-5-15(17)9-10-25(14)21(26)11-19-18(7-4-8-20(19)22)16-12-23-24-13-16/h2-8,12-14H,9-11H2,1H3,(H,23,24)
InChIKeyPOFFYRHRBPEJLW-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.42
Rot. Bonds3

About 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 154971938) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID154971938
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2ccccc2CCN1C(=O)Cc1c(Cl)cccc1-c1cn[nH]c1
InChIInChI=1S/C21H20ClN3O/c1-14-17-6-3-2-5-15(17)9-10-25(14)21(26)11-19-18(7-4-8-20(19)22)16-12-23-24-13-16/h2-8,12-14H,9-11H2,1H3,(H,23,24)
InChIKeyPOFFYRHRBPEJLW-UHFFFAOYSA-N
XLogP4.42
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121278960
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121273074
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
CID 121272956
2-(3,5-dichloro-4-pyridinyl)-1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]ethanone
CID 121269735
1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121273096
2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686665
2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 145058634
2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121279040
2-chloro-N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 42710518
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272914

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 154971938) is 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC1c2ccccc2CCN1C(=O)Cc1c(Cl)cccc1-c1cn[nH]c1.
What is the InChIKey of 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is POFFYRHRBPEJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-14-17-6-3-2-5-15(17)9-10-25(14)21(26)11-19-18(7-4-8-20(19)22)16-12-23-24-13-16/h2-8,12-14H,9-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 365.86 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 154971938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).