1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

C16H18ClN3O — CID 146088530

IUPAC1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C16H18ClN3O/c1-10-15(11(2)19-18-10)8-16(21)20-6-5-12-7-14(17)4-3-13(12)9-20/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyPKLRTCYYJUFTGO-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.81
Rot. Bonds2

About 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (PubChem CID 146088530) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
PubChem CID146088530
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C16H18ClN3O/c1-10-15(11(2)19-18-10)8-16(21)20-6-5-12-7-14(17)4-3-13(12)9-20/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyPKLRTCYYJUFTGO-UHFFFAOYSA-N
XLogP2.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71701257
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 118762638
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 113211983
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
CID 71707061
N-[(2,5-dichlorophenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 23654750
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74239939
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166624279
N-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 110695352
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 154866413
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 55930794
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-methylspiro[indole-3,4'-piperidine]-1'-yl)ethanone
CID 126833497
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
CID 136524303

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (CID 146088530) is 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1CCc2cc(Cl)ccc2C1.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is PKLRTCYYJUFTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-10-15(11(2)19-18-10)8-16(21)20-6-5-12-7-14(17)4-3-13(12)9-20/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 303.79 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 146088530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).