2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline

C18H17N3 — CID 110454638

IUPAC2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(-n2cc(N3CCc4ccccc4C3)cn2)cc1
InChIInChI=1S/C18H17N3/c1-2-8-17(9-3-1)21-14-18(12-19-21)20-11-10-15-6-4-5-7-16(15)13-20/h1-9,12,14H,10-11,13H2
InChIKeyDNRAKKPWNDDYAD-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.43
Rot. Bonds2

About 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline

2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 110454638) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID110454638
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(-n2cc(N3CCc4ccccc4C3)cn2)cc1
InChIInChI=1S/C18H17N3/c1-2-8-17(9-3-1)21-14-18(12-19-21)20-11-10-15-6-4-5-7-16(15)13-20/h1-9,12,14H,10-11,13H2
InChIKeyDNRAKKPWNDDYAD-UHFFFAOYSA-N
XLogP3.43
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline (CID 110454638) is 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline is c1ccc(-n2cc(N3CCc4ccccc4C3)cn2)cc1.
What is the InChIKey of 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is DNRAKKPWNDDYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-2-8-17(9-3-1)21-14-18(12-19-21)20-11-10-15-6-4-5-7-16(15)13-20/h1-9,12,14H,10-11,13H2.
What are the key properties of 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 275.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110454638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).