[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C18H22ClN3O — CID 8851744

IUPAC[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H22ClN3O/c1-12(2)10-22-17(19)16(13(3)20-22)18(23)21-9-8-14-6-4-5-7-15(14)11-21/h4-7,12H,8-11H2,1-3H3
InChIKeyMFLCRTHHPUSGIQ-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.70
Rot. Bonds3

About [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 8851744) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID8851744
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H22ClN3O/c1-12(2)10-22-17(19)16(13(3)20-22)18(23)21-9-8-14-6-4-5-7-15(14)11-21/h4-7,12H,8-11H2,1-3H3
InChIKeyMFLCRTHHPUSGIQ-UHFFFAOYSA-N
XLogP3.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 8851744) is [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1nn(CC(C)C)c(Cl)c1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MFLCRTHHPUSGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-12(2)10-22-17(19)16(13(3)20-22)18(23)21-9-8-14-6-4-5-7-15(14)11-21/h4-7,12H,8-11H2,1-3H3.
What are the key properties of [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 331.85 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 8851744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).