[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone

C26H23N3O2 — CID 121198418

IUPAC[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
SMILESCn1cc(C2CN(C(=O)c3ccc(Oc4ccccc4)cc3)Cc3ccccc32)cn1
InChIInChI=1S/C26H23N3O2/c1-28-16-21(15-27-28)25-18-29(17-20-7-5-6-10-24(20)25)26(30)19-11-13-23(14-12-19)31-22-8-3-2-4-9-22/h2-16,25H,17-18H2,1H3
InChIKeyKZKIWDFMFGBAPN-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.00
Rot. Bonds4

About [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone (PubChem CID 121198418) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
PubChem CID121198418
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
SMILESCn1cc(C2CN(C(=O)c3ccc(Oc4ccccc4)cc3)Cc3ccccc32)cn1
InChIInChI=1S/C26H23N3O2/c1-28-16-21(15-27-28)25-18-29(17-20-7-5-6-10-24(20)25)26(30)19-11-13-23(14-12-19)31-22-8-3-2-4-9-22/h2-16,25H,17-18H2,1H3
InChIKeyKZKIWDFMFGBAPN-UHFFFAOYSA-N
XLogP5.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone (CID 121198418) is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone is Cn1cc(C2CN(C(=O)c3ccc(Oc4ccccc4)cc3)Cc3ccccc32)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is KZKIWDFMFGBAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-28-16-21(15-27-28)25-18-29(17-20-7-5-6-10-24(20)25)26(30)19-11-13-23(14-12-19)31-22-8-3-2-4-9-22/h2-16,25H,17-18H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone?
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 409.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 121198418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).