methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate

C21H17ClN4O4 — CID 123809635

IUPACmethyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2cc(Cl)ncc12
InChIInChI=1S/C21H17ClN4O4/c1-25-9-8-21(29,20(25)28)7-6-13-4-3-5-14(10-13)26-16-11-17(22)23-12-15(16)18(24-26)19(27)30-2/h3-5,10-12,29H,8-9H2,1-2H3
InChIKeyMNWWARAUIQRITB-UHFFFAOYSA-N
MW424.84 g/mol
LogP1.81
Rot. Bonds2

About methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate

methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 123809635) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID123809635
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Namemethyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2cc(Cl)ncc12
InChIInChI=1S/C21H17ClN4O4/c1-25-9-8-21(29,20(25)28)7-6-13-4-3-5-14(10-13)26-16-11-17(22)23-12-15(16)18(24-26)19(27)30-2/h3-5,10-12,29H,8-9H2,1-2H3
InChIKeyMNWWARAUIQRITB-UHFFFAOYSA-N
XLogP1.81
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate (CID 123809635) is methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate is COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2cc(Cl)ncc12.
What is the InChIKey of methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is MNWWARAUIQRITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-25-9-8-21(29,20(25)28)7-6-13-4-3-5-14(10-13)26-16-11-17(22)23-12-15(16)18(24-26)19(27)30-2/h3-5,10-12,29H,8-9H2,1-2H3.
What are the key properties of methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 424.84 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 123809635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).