ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

C23H26N6O3S — CID 67285601

IUPACethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
SMILESCCOC(=O)CCN1CCc2nn(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cc2C1
InChIInChI=1S/C23H26N6O3S/c1-4-31-21(30)8-10-28-9-7-19-18(13-28)14-29(27-19)23-26-25-22(33-23)16-5-6-20(32-15(2)3)17(11-16)12-24/h5-6,11,14-15H,4,7-10,13H2,1-3H3
InChIKeyFXLAXWWPODPBMM-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.36
Rot. Bonds8

About ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate (PubChem CID 67285601) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
PubChem CID67285601
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Nameethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
SMILESCCOC(=O)CCN1CCc2nn(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cc2C1
InChIInChI=1S/C23H26N6O3S/c1-4-31-21(30)8-10-28-9-7-19-18(13-28)14-29(27-19)23-26-25-22(33-23)16-5-6-20(32-15(2)3)17(11-16)12-24/h5-6,11,14-15H,4,7-10,13H2,1-3H3
InChIKeyFXLAXWWPODPBMM-UHFFFAOYSA-N
XLogP3.36
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate (CID 67285601) is ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate is CCOC(=O)CCN1CCc2nn(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cc2C1.
What is the InChIKey of ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate?
The InChIKey is FXLAXWWPODPBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-4-31-21(30)8-10-28-9-7-19-18(13-28)14-29(27-19)23-26-25-22(33-23)16-5-6-20(32-15(2)3)17(11-16)12-24/h5-6,11,14-15H,4,7-10,13H2,1-3H3.
What are the key properties of ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate?
ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate has a molecular weight of 466.57 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate is sourced from PubChem (CID 67285601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).