isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone

C15H13N3O2 — CID 114640190

IUPACisoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone
SMILESCOc1cnn(C)c1C(=O)c1nccc2ccccc12
InChIInChI=1S/C15H13N3O2/c1-18-14(12(20-2)9-17-18)15(19)13-11-6-4-3-5-10(11)7-8-16-13/h3-9H,1-2H3
InChIKeyIJUHVCUCLFJIKI-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.21
Rot. Bonds3

About isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone

isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone (PubChem CID 114640190) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone
PubChem CID114640190
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Nameisoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone
SMILESCOc1cnn(C)c1C(=O)c1nccc2ccccc12
InChIInChI=1S/C15H13N3O2/c1-18-14(12(20-2)9-17-18)15(19)13-11-6-4-3-5-10(11)7-8-16-13/h3-9H,1-2H3
InChIKeyIJUHVCUCLFJIKI-UHFFFAOYSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone?
The IUPAC name of isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone (CID 114640190) is isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone is COc1cnn(C)c1C(=O)c1nccc2ccccc12.
What is the InChIKey of isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone?
The InChIKey is IJUHVCUCLFJIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-18-14(12(20-2)9-17-18)15(19)13-11-6-4-3-5-10(11)7-8-16-13/h3-9H,1-2H3.
What are the key properties of isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone?
isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone has a molecular weight of 267.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 114640190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).