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

C26H32N6O3S — CID 67284250

IUPACtert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
SMILESCc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CCC(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H32N6O3S/c1-16(2)34-22-8-7-18(13-19(22)14-27)24-28-29-25(36-24)32-17(3)20-15-31(11-9-21(20)30-32)12-10-23(33)35-26(4,5)6/h7-8,13,16H,9-12,15H2,1-6H3
InChIKeyNEFGWQWKSACZRY-UHFFFAOYSA-N
MW508.65 g/mol
LogP4.45
Rot. Bonds7

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

tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate (PubChem CID 67284250) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
PubChem CID67284250
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC Nametert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
SMILESCc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CCC(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H32N6O3S/c1-16(2)34-22-8-7-18(13-19(22)14-27)24-28-29-25(36-24)32-17(3)20-15-31(11-9-21(20)30-32)12-10-23(33)35-26(4,5)6/h7-8,13,16H,9-12,15H2,1-6H3
InChIKeyNEFGWQWKSACZRY-UHFFFAOYSA-N
XLogP4.45
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-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 tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate (CID 67284250) is tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate is Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CCC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate?
The InChIKey is NEFGWQWKSACZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-16(2)34-22-8-7-18(13-19(22)14-27)24-28-29-25(36-24)32-17(3)20-15-31(11-9-21(20)30-32)12-10-23(33)35-26(4,5)6/h7-8,13,16H,9-12,15H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate?
tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate has a molecular weight of 508.65 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate is sourced from PubChem (CID 67284250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).