5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline

C19H12ClN3S — CID 11348659

IUPAC5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline
SMILESCc1[nH]nc2c1nc(-c1sc3ccccc3c1Cl)c1ccccc12
InChIInChI=1S/C19H12ClN3S/c1-10-16-17(23-22-10)11-6-2-3-7-12(11)18(21-16)19-15(20)13-8-4-5-9-14(13)24-19/h2-9H,1H3,(H,22,23)
InChIKeyPYYYKLCEUATAMW-UHFFFAOYSA-N
MW349.85 g/mol
LogP5.95
Rot. Bonds1

About 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline

5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline (PubChem CID 11348659) has the molecular formula C19H12ClN3S and a molecular weight of 349.85 g/mol. Its IUPAC name is 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline.

Molecular Properties

Compound Name5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline
PubChem CID11348659
Molecular FormulaC19H12ClN3S
Molecular Weight349.85 g/mol
Exact Mass349.04
IUPAC Name5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline
SMILESCc1[nH]nc2c1nc(-c1sc3ccccc3c1Cl)c1ccccc12
InChIInChI=1S/C19H12ClN3S/c1-10-16-17(23-22-10)11-6-2-3-7-12(11)18(21-16)19-15(20)13-8-4-5-9-14(13)24-19/h2-9H,1H3,(H,22,23)
InChIKeyPYYYKLCEUATAMW-UHFFFAOYSA-N
XLogP5.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.85
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline?
The IUPAC name of 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline (CID 11348659) is 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline.
What is the SMILES notation for 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline?
The canonical SMILES for 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline is Cc1[nH]nc2c1nc(-c1sc3ccccc3c1Cl)c1ccccc12.
What is the InChIKey of 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline?
The InChIKey is PYYYKLCEUATAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3S/c1-10-16-17(23-22-10)11-6-2-3-7-12(11)18(21-16)19-15(20)13-8-4-5-9-14(13)24-19/h2-9H,1H3,(H,22,23).
What are the key properties of 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline?
5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline has a molecular weight of 349.85 g/mol, XLogP of 5.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline is sourced from PubChem (CID 11348659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).