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

C24H30FN3O3 — CID 118561244

IUPACethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(CC(=O)N2CCc3cnn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C24H30FN3O3/c1-2-31-24(30)19-5-3-4-18(12-19)13-23(29)27-11-10-20-14-26-28(22(20)16-27)15-17-6-8-21(25)9-7-17/h6-9,14,18-19H,2-5,10-13,15-16H2,1H3
InChIKeyDLXYJSQNXBMZTM-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.71
Rot. Bonds6

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

ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 118561244) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID118561244
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Nameethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(CC(=O)N2CCc3cnn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C24H30FN3O3/c1-2-31-24(30)19-5-3-4-18(12-19)13-23(29)27-11-10-20-14-26-28(22(20)16-27)15-17-6-8-21(25)9-7-17/h6-9,14,18-19H,2-5,10-13,15-16H2,1H3
InChIKeyDLXYJSQNXBMZTM-UHFFFAOYSA-N
XLogP3.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 118561244) is ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(CC(=O)N2CCc3cnn(Cc4ccc(F)cc4)c3C2)C1.
What is the InChIKey of ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is DLXYJSQNXBMZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-2-31-24(30)19-5-3-4-18(12-19)13-23(29)27-11-10-20-14-26-28(22(20)16-27)15-17-6-8-21(25)9-7-17/h6-9,14,18-19H,2-5,10-13,15-16H2,1H3.
What are the key properties of ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118561244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).