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

C19H12ClN5O2 — CID 134178276

IUPACmethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cncc(C#N)c12
InChIInChI=1S/C19H12ClN5O2/c1-27-19(26)18-17-13(6-21)7-22-9-16(17)25(24-18)10-11-2-3-15-12(4-11)5-14(20)8-23-15/h2-5,7-9H,10H2,1H3
InChIKeyGLTCKBPDELXQLB-UHFFFAOYSA-N
MW377.79 g/mol
LogP3.34
Rot. Bonds3

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

methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate (PubChem CID 134178276) has the molecular formula C19H12ClN5O2 and a molecular weight of 377.79 g/mol. Its IUPAC name is methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate
PubChem CID134178276
Molecular FormulaC19H12ClN5O2
Molecular Weight377.79 g/mol
Exact Mass377.07
IUPAC Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cncc(C#N)c12
InChIInChI=1S/C19H12ClN5O2/c1-27-19(26)18-17-13(6-21)7-22-9-16(17)25(24-18)10-11-2-3-15-12(4-11)5-14(20)8-23-15/h2-5,7-9H,10H2,1H3
InChIKeyGLTCKBPDELXQLB-UHFFFAOYSA-N
XLogP3.34
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate (CID 134178276) is methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cncc(C#N)c12.
What is the InChIKey of methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate?
The InChIKey is GLTCKBPDELXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O2/c1-27-19(26)18-17-13(6-21)7-22-9-16(17)25(24-18)10-11-2-3-15-12(4-11)5-14(20)8-23-15/h2-5,7-9H,10H2,1H3.
What are the key properties of methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate?
methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate has a molecular weight of 377.79 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 134178276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).