methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C22H21N3O4 — CID 124880050

IUPACmethyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CC[C@H](Cc2ccccc2)c2ccco2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C22H21N3O4/c1-28-22(27)18-14-25(13-17-20(18)23-24-21(17)26)10-9-16(19-8-5-11-29-19)12-15-6-3-2-4-7-15/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyYUGWSWFEWNAMFT-MRXNPFEDSA-N
MW391.43 g/mol
LogP3.47
Rot. Bonds7

About methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 124880050) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID124880050
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CC[C@H](Cc2ccccc2)c2ccco2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C22H21N3O4/c1-28-22(27)18-14-25(13-17-20(18)23-24-21(17)26)10-9-16(19-8-5-11-29-19)12-15-6-3-2-4-7-15/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyYUGWSWFEWNAMFT-MRXNPFEDSA-N
XLogP3.47
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 124880050) is methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(CC[C@H](Cc2ccccc2)c2ccco2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is YUGWSWFEWNAMFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-22(27)18-14-25(13-17-20(18)23-24-21(17)26)10-9-16(19-8-5-11-29-19)12-15-6-3-2-4-7-15/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,24,26)/t16-/m1/s1.
What are the key properties of methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 124880050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).