2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone

C21H24N4O — CID 92604743

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC[C@@H](c2cc3ccccc3cn2)C1
InChIInChI=1S/C21H24N4O/c1-14-19(15(2)24-23-14)11-21(26)25-9-5-8-18(13-25)20-10-16-6-3-4-7-17(16)12-22-20/h3-4,6-7,10,12,18H,5,8-9,11,13H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyQHPFJHXODNPVSH-GOSISDBHSA-N
MW348.45 g/mol
LogP3.52
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone (PubChem CID 92604743) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
PubChem CID92604743
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC[C@@H](c2cc3ccccc3cn2)C1
InChIInChI=1S/C21H24N4O/c1-14-19(15(2)24-23-14)11-21(26)25-9-5-8-18(13-25)20-10-16-6-3-4-7-17(16)12-22-20/h3-4,6-7,10,12,18H,5,8-9,11,13H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyQHPFJHXODNPVSH-GOSISDBHSA-N
XLogP3.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 124981044
N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 110221360
(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 110242641
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
CID 131889726
[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone
CID 92598369
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124990187
1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 110104199
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 154779746
2-(2-methoxyphenyl)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514522
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110106293
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146084067

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone (CID 92604743) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone is Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@H](c2cc3ccccc3cn2)C1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone?
The InChIKey is QHPFJHXODNPVSH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N4O/c1-14-19(15(2)24-23-14)11-21(26)25-9-5-8-18(13-25)20-10-16-6-3-4-7-17(16)12-22-20/h3-4,6-7,10,12,18H,5,8-9,11,13H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 92604743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).