2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline

C19H19N3 — CID 2812597

IUPAC2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(-c2[nH]ncc2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19N3/c1-2-7-16(8-3-1)19-18(12-20-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,12H,10-11,13-14H2,(H,20,21)
InChIKeyWKSSKRDWXMSGDH-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.63
Rot. Bonds3

About 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 2812597) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID2812597
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(-c2[nH]ncc2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19N3/c1-2-7-16(8-3-1)19-18(12-20-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,12H,10-11,13-14H2,(H,20,21)
InChIKeyWKSSKRDWXMSGDH-UHFFFAOYSA-N
XLogP3.63
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 2812597) is 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline is c1ccc(-c2[nH]ncc2CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is WKSSKRDWXMSGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-2-7-16(8-3-1)19-18(12-20-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,12H,10-11,13-14H2,(H,20,21).
What are the key properties of 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 289.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2812597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).