4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline

C12H13N3 — CID 54594300

IUPAC4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CNCC2n1cccn1
InChIInChI=1S/C12H13N3/c1-2-5-11-10(4-1)8-13-9-12(11)15-7-3-6-14-15/h1-7,12-13H,8-9H2
InChIKeyPBSOISQSZIYBJI-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.58
Rot. Bonds1

About 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline

4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 54594300) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline
PubChem CID54594300
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CNCC2n1cccn1
InChIInChI=1S/C12H13N3/c1-2-5-11-10(4-1)8-13-9-12(11)15-7-3-6-14-15/h1-7,12-13H,8-9H2
InChIKeyPBSOISQSZIYBJI-UHFFFAOYSA-N
XLogP1.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline (CID 54594300) is 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline is c1ccc2c(c1)CNCC2n1cccn1.
What is the InChIKey of 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PBSOISQSZIYBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-5-11-10(4-1)8-13-9-12(11)15-7-3-6-14-15/h1-7,12-13H,8-9H2.
What are the key properties of 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline?
4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 199.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-yl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 54594300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).