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

C18H12Cl2N4O2 — CID 134178342

IUPACmethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12
InChIInChI=1S/C18H12Cl2N4O2/c1-26-18(25)16-15-14(4-5-21-17(15)20)24(23-16)9-10-2-3-13-11(6-10)7-12(19)8-22-13/h2-8H,9H2,1H3
InChIKeyOUNZXTDFAKPVLD-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.12
Rot. Bonds3

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

methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 134178342) has the molecular formula C18H12Cl2N4O2 and a molecular weight of 387.23 g/mol. Its IUPAC name is methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID134178342
Molecular FormulaC18H12Cl2N4O2
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Namemethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12
InChIInChI=1S/C18H12Cl2N4O2/c1-26-18(25)16-15-14(4-5-21-17(15)20)24(23-16)9-10-2-3-13-11(6-10)7-12(19)8-22-13/h2-8H,9H2,1H3
InChIKeyOUNZXTDFAKPVLD-UHFFFAOYSA-N
XLogP4.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate (CID 134178342) is methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.
What is the InChIKey of methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is OUNZXTDFAKPVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2/c1-26-18(25)16-15-14(4-5-21-17(15)20)24(23-16)9-10-2-3-13-11(6-10)7-12(19)8-22-13/h2-8H,9H2,1H3.
What are the key properties of methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 387.23 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 134178342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).