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

C24H29ClFN3O3 — CID 118561313

IUPACethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3cnn(Cc4ccc(Cl)cc4F)c3C2)CC1
InChIInChI=1S/C24H29ClFN3O3/c1-2-32-24(31)17-5-3-16(4-6-17)11-23(30)28-10-9-18-13-27-29(22(18)15-28)14-19-7-8-20(25)12-21(19)26/h7-8,12-13,16-17H,2-6,9-11,14-15H2,1H3
InChIKeyYWRXZZDKMVLHAI-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.37
Rot. Bonds6

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

ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 118561313) has the molecular formula C24H29ClFN3O3 and a molecular weight of 461.97 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID118561313
Molecular FormulaC24H29ClFN3O3
Molecular Weight461.97 g/mol
Exact Mass461.19
IUPAC Nameethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3cnn(Cc4ccc(Cl)cc4F)c3C2)CC1
InChIInChI=1S/C24H29ClFN3O3/c1-2-32-24(31)17-5-3-16(4-6-17)11-23(30)28-10-9-18-13-27-29(22(18)15-28)14-19-7-8-20(25)12-21(19)26/h7-8,12-13,16-17H,2-6,9-11,14-15H2,1H3
InChIKeyYWRXZZDKMVLHAI-UHFFFAOYSA-N
XLogP4.37
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 118561313) is ethyl 4-[2-[1-[(4-chloro-2-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 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)N2CCc3cnn(Cc4ccc(Cl)cc4F)c3C2)CC1.
What is the InChIKey of ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is YWRXZZDKMVLHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O3/c1-2-32-24(31)17-5-3-16(4-6-17)11-23(30)28-10-9-18-13-27-29(22(18)15-28)14-19-7-8-20(25)12-21(19)26/h7-8,12-13,16-17H,2-6,9-11,14-15H2,1H3.
What are the key properties of ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118561313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).