5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C21H23Cl2N3O — CID 141242473

About 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 141242473) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

• Compound Name: 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
• PubChem CID: 141242473
• Molecular Formula: C21H23Cl2N3O
• Molecular Weight: 404.34 g/mol
• Exact Mass: 403.12
• IUPAC Name: 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
• SMILES: CC(C)Oc1ccc(-c2cc(-c3cccc4c3CCNC4)[nH]n2)cc1Cl.Cl
• InChI: InChI=1S/C21H22ClN3O.ClH/c1-13(2)26-21-7-6-14(10-18(21)22)19-11-20(25-24-19)17-5-3-4-15-12-23-9-8-16(15)17;/h3-7,10-11,13,23H,8-9,12H2,1-2H3,(H,24,25);1H
• InChIKey: PQRLAJXDVAPUIT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.34
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?

The IUPAC name of 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 141242473) is 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

What is the SMILES notation for 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?

The canonical SMILES for 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is CC(C)Oc1ccc(-c2cc(-c3cccc4c3CCNC4)[nH]n2)cc1Cl.Cl.

What is the InChIKey of 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?

The InChIKey is PQRLAJXDVAPUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O.ClH/c1-13(2)26-21-7-6-14(10-18(21)22)19-11-20(25-24-19)17-5-3-4-15-12-23-9-8-16(15)17;/h3-7,10-11,13,23H,8-9,12H2,1-2H3,(H,24,25);1H.

What are the key properties of 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?

5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 404.34 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 141242473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).