2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide

C23H23ClN4O2 — CID 24992337

IUPAC2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
SMILESO=C(Cn1ncc2c1-c1cc(Cl)ccc1OC2)NCCN1CCc2ccccc2C1
InChIInChI=1S/C23H23ClN4O2/c24-19-5-6-21-20(11-19)23-18(15-30-21)12-26-28(23)14-22(29)25-8-10-27-9-7-16-3-1-2-4-17(16)13-27/h1-6,11-12H,7-10,13-15H2,(H,25,29)
InChIKeyIWTWDAKBIDEMIT-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.27
Rot. Bonds5

About 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide

2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide (PubChem CID 24992337) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
PubChem CID24992337
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
SMILESO=C(Cn1ncc2c1-c1cc(Cl)ccc1OC2)NCCN1CCc2ccccc2C1
InChIInChI=1S/C23H23ClN4O2/c24-19-5-6-21-20(11-19)23-18(15-30-21)12-26-28(23)14-22(29)25-8-10-27-9-7-16-3-1-2-4-17(16)13-27/h1-6,11-12H,7-10,13-15H2,(H,25,29)
InChIKeyIWTWDAKBIDEMIT-UHFFFAOYSA-N
XLogP3.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?
The IUPAC name of 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide (CID 24992337) is 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide is O=C(Cn1ncc2c1-c1cc(Cl)ccc1OC2)NCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?
The InChIKey is IWTWDAKBIDEMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c24-19-5-6-21-20(11-19)23-18(15-30-21)12-26-28(23)14-22(29)25-8-10-27-9-7-16-3-1-2-4-17(16)13-27/h1-6,11-12H,7-10,13-15H2,(H,25,29).
What are the key properties of 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?
2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide has a molecular weight of 422.92 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide is sourced from PubChem (CID 24992337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).