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

C21H27FN4O3 — CID 130214538

IUPACethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate
SMILESCCOC(=O)CCNCC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C21H27FN4O3/c1-3-29-21(28)8-10-23-12-20(27)25-11-9-18-15(2)24-26(19(18)14-25)13-16-4-6-17(22)7-5-16/h4-7,23H,3,8-14H2,1-2H3
InChIKeyIGILYIWGNHKUCJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.81
Rot. Bonds8

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

ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate (PubChem CID 130214538) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate
PubChem CID130214538
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Nameethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate
SMILESCCOC(=O)CCNCC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C21H27FN4O3/c1-3-29-21(28)8-10-23-12-20(27)25-11-9-18-15(2)24-26(19(18)14-25)13-16-4-6-17(22)7-5-16/h4-7,23H,3,8-14H2,1-2H3
InChIKeyIGILYIWGNHKUCJ-UHFFFAOYSA-N
XLogP1.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate (CID 130214538) is ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate is CCOC(=O)CCNCC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?
The InChIKey is IGILYIWGNHKUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-3-29-21(28)8-10-23-12-20(27)25-11-9-18-15(2)24-26(19(18)14-25)13-16-4-6-17(22)7-5-16/h4-7,23H,3,8-14H2,1-2H3.
What are the key properties of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?
ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate has a molecular weight of 402.47 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 130214538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).