N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C18H24N4O — CID 146126036

IUPACN-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCN(CCn1nc(C)cc1C)C2
InChIInChI=1S/C18H24N4O/c1-13-11-14(2)22(20-13)10-9-21-8-7-17-16(12-21)5-4-6-18(17)19-15(3)23/h4-6,11H,7-10,12H2,1-3H3,(H,19,23)
InChIKeyPWGQLKKJOCIRCX-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.52
Rot. Bonds4

About N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 146126036) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID146126036
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC NameN-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCN(CCn1nc(C)cc1C)C2
InChIInChI=1S/C18H24N4O/c1-13-11-14(2)22(20-13)10-9-21-8-7-17-16(12-21)5-4-6-18(17)19-15(3)23/h4-6,11H,7-10,12H2,1-3H3,(H,19,23)
InChIKeyPWGQLKKJOCIRCX-UHFFFAOYSA-N
XLogP2.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 146126036) is N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is CC(=O)Nc1cccc2c1CCN(CCn1nc(C)cc1C)C2.
What is the InChIKey of N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is PWGQLKKJOCIRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-11-14(2)22(20-13)10-9-21-8-7-17-16(12-21)5-4-6-18(17)19-15(3)23/h4-6,11H,7-10,12H2,1-3H3,(H,19,23).
What are the key properties of N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 312.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 146126036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).