2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one

C18H15N3O — CID 121231397

IUPAC2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C18H15N3O/c22-18-16-4-2-1-3-13(16)10-12-21(18)15-7-5-14(6-8-15)17-9-11-19-20-17/h1-9,11H,10,12H2,(H,19,20)
InChIKeyNEEFLDGZGNPYSN-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.28
Rot. Bonds2

About 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one

2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 121231397) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID121231397
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C18H15N3O/c22-18-16-4-2-1-3-13(16)10-12-21(18)15-7-5-14(6-8-15)17-9-11-19-20-17/h1-9,11H,10,12H2,(H,19,20)
InChIKeyNEEFLDGZGNPYSN-UHFFFAOYSA-N
XLogP3.28
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 121231397) is 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NEEFLDGZGNPYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c22-18-16-4-2-1-3-13(16)10-12-21(18)15-7-5-14(6-8-15)17-9-11-19-20-17/h1-9,11H,10,12H2,(H,19,20).
What are the key properties of 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 289.34 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrazol-5-yl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 121231397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).