methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C20H21FN4O3 — CID 125124202

IUPACmethyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C[C@@H](c2ccccc2F)N2CCCC2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C20H21FN4O3/c1-28-20(27)15-11-24(10-14-18(15)22-23-19(14)26)12-17(25-8-4-5-9-25)13-6-2-3-7-16(13)21/h2-3,6-7,10-11,17H,4-5,8-9,12H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyXWHXYBVOOTVSGW-KRWDZBQOSA-N
MW384.41 g/mol
LogP2.44
Rot. Bonds5

About methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 125124202) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID125124202
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Namemethyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C[C@@H](c2ccccc2F)N2CCCC2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C20H21FN4O3/c1-28-20(27)15-11-24(10-14-18(15)22-23-19(14)26)12-17(25-8-4-5-9-25)13-6-2-3-7-16(13)21/h2-3,6-7,10-11,17H,4-5,8-9,12H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyXWHXYBVOOTVSGW-KRWDZBQOSA-N
XLogP2.44
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 125124202) is methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(C[C@@H](c2ccccc2F)N2CCCC2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is XWHXYBVOOTVSGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-28-20(27)15-11-24(10-14-18(15)22-23-19(14)26)12-17(25-8-4-5-9-25)13-6-2-3-7-16(13)21/h2-3,6-7,10-11,17H,4-5,8-9,12H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 125124202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).