8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline

C13H10ClN3 — CID 121271812

IUPAC8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCn1cc(-c2cc3cccc(Cl)c3cn2)cn1
InChIInChI=1S/C13H10ClN3/c1-17-8-10(6-16-17)13-5-9-3-2-4-12(14)11(9)7-15-13/h2-8H,1H3
InChIKeyIJBWDKYBPKDHRG-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.29
Rot. Bonds1

About 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline

8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline (PubChem CID 121271812) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline.

Molecular Properties

Compound Name8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline
PubChem CID121271812
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCn1cc(-c2cc3cccc(Cl)c3cn2)cn1
InChIInChI=1S/C13H10ClN3/c1-17-8-10(6-16-17)13-5-9-3-2-4-12(14)11(9)7-15-13/h2-8H,1H3
InChIKeyIJBWDKYBPKDHRG-UHFFFAOYSA-N
XLogP3.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline?
The IUPAC name of 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline (CID 121271812) is 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline.
What is the SMILES notation for 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline?
The canonical SMILES for 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline is Cn1cc(-c2cc3cccc(Cl)c3cn2)cn1.
What is the InChIKey of 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline?
The InChIKey is IJBWDKYBPKDHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c1-17-8-10(6-16-17)13-5-9-3-2-4-12(14)11(9)7-15-13/h2-8H,1H3.
What are the key properties of 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline?
8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline has a molecular weight of 243.70 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline is sourced from PubChem (CID 121271812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).