1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid

C18H10ClN5O2 — CID 134178158

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid
SMILESN#Cc1cncc2c1c(C(=O)O)nn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C18H10ClN5O2/c19-13-4-11-3-10(1-2-14(11)22-7-13)9-24-15-8-21-6-12(5-20)16(15)17(23-24)18(25)26/h1-4,6-8H,9H2,(H,25,26)
InChIKeyYBPMDAPIVOSHBS-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.25
Rot. Bonds3

About 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid (PubChem CID 134178158) has the molecular formula C18H10ClN5O2 and a molecular weight of 363.76 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid
PubChem CID134178158
Molecular FormulaC18H10ClN5O2
Molecular Weight363.76 g/mol
Exact Mass363.05
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid
SMILESN#Cc1cncc2c1c(C(=O)O)nn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C18H10ClN5O2/c19-13-4-11-3-10(1-2-14(11)22-7-13)9-24-15-8-21-6-12(5-20)16(15)17(23-24)18(25)26/h1-4,6-8H,9H2,(H,25,26)
InChIKeyYBPMDAPIVOSHBS-UHFFFAOYSA-N
XLogP3.25
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid (CID 134178158) is 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid is N#Cc1cncc2c1c(C(=O)O)nn2Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is YBPMDAPIVOSHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN5O2/c19-13-4-11-3-10(1-2-14(11)22-7-13)9-24-15-8-21-6-12(5-20)16(15)17(23-24)18(25)26/h1-4,6-8H,9H2,(H,25,26).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 363.76 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 134178158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).