2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one

C16H18ClN3O — CID 104501306

IUPAC2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCCn1nc(C)c(Cl)c1CN1CCc2ccccc2C1=O
InChIInChI=1S/C16H18ClN3O/c1-3-20-14(15(17)11(2)18-20)10-19-9-8-12-6-4-5-7-13(12)16(19)21/h4-7H,3,8-10H2,1-2H3
InChIKeyKBPGNUYYNIBUKH-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.06
Rot. Bonds3

About 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104501306) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104501306
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCCn1nc(C)c(Cl)c1CN1CCc2ccccc2C1=O
InChIInChI=1S/C16H18ClN3O/c1-3-20-14(15(17)11(2)18-20)10-19-9-8-12-6-4-5-7-13(12)16(19)21/h4-7H,3,8-10H2,1-2H3
InChIKeyKBPGNUYYNIBUKH-UHFFFAOYSA-N
XLogP3.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 104501306) is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one is CCn1nc(C)c(Cl)c1CN1CCc2ccccc2C1=O.
What is the InChIKey of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is KBPGNUYYNIBUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-3-20-14(15(17)11(2)18-20)10-19-9-8-12-6-4-5-7-13(12)16(19)21/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one?
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 303.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104501306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).