tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H25ClN6O2S — CID 90282447

IUPACtert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)CC2C1
InChIInChI=1S/C22H25ClN6O2S/c1-22(2,3)31-21(30)29-11-15-9-28(10-16(15)12-29)20-27-26-19(32-20)17-5-4-13(6-18(17)23)14-7-24-25-8-14/h4-8,15-16H,9-12H2,1-3H3,(H,24,25)
InChIKeyMQVUFAGXFXDFPW-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 90282447) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID90282447
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC Nametert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)CC2C1
InChIInChI=1S/C22H25ClN6O2S/c1-22(2,3)31-21(30)29-11-15-9-28(10-16(15)12-29)20-27-26-19(32-20)17-5-4-13(6-18(17)23)14-7-24-25-8-14/h4-8,15-16H,9-12H2,1-3H3,(H,24,25)
InChIKeyMQVUFAGXFXDFPW-UHFFFAOYSA-N
XLogP4.55
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 90282447) is tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)CC2C1.
What is the InChIKey of tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is MQVUFAGXFXDFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c1-22(2,3)31-21(30)29-11-15-9-28(10-16(15)12-29)20-27-26-19(32-20)17-5-4-13(6-18(17)23)14-7-24-25-8-14/h4-8,15-16H,9-12H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 473.00 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90282447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).