ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate

C24H31FN4O3 — CID 130214535

IUPACethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C24H31FN4O3/c1-3-32-24(31)19-5-4-11-27(14-19)16-23(30)28-12-10-21-17(2)26-29(22(21)15-28)13-18-6-8-20(25)9-7-18/h6-9,19H,3-5,10-16H2,1-2H3
InChIKeyACEUHMYTOUUCTF-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.54
Rot. Bonds6

About ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate

ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 130214535) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID130214535
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Nameethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C24H31FN4O3/c1-3-32-24(31)19-5-4-11-27(14-19)16-23(30)28-12-10-21-17(2)26-29(22(21)15-28)13-18-6-8-20(25)9-7-18/h6-9,19H,3-5,10-16H2,1-2H3
InChIKeyACEUHMYTOUUCTF-UHFFFAOYSA-N
XLogP2.54
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 130214535) is ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1.
What is the InChIKey of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is ACEUHMYTOUUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-3-32-24(31)19-5-4-11-27(14-19)16-23(30)28-12-10-21-17(2)26-29(22(21)15-28)13-18-6-8-20(25)9-7-18/h6-9,19H,3-5,10-16H2,1-2H3.
What are the key properties of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 130214535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).