tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate

C22H20ClN5O4 — CID 177248194

IUPACtert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Cl)nc2c1c(C=O)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C22H20ClN5O4/c1-12-9-14(7-6-8-24)10-13(2)17(12)31-19-16-15(11-29)27-28(18(16)25-20(23)26-19)21(30)32-22(3,4)5/h6-7,9-11H,1-5H3/b7-6+
InChIKeySHDIOFHXVPCKGB-VOTSOKGWSA-N
MW453.89 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate

tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate (PubChem CID 177248194) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate
PubChem CID177248194
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Nametert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Cl)nc2c1c(C=O)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C22H20ClN5O4/c1-12-9-14(7-6-8-24)10-13(2)17(12)31-19-16-15(11-29)27-28(18(16)25-20(23)26-19)21(30)32-22(3,4)5/h6-7,9-11H,1-5H3/b7-6+
InChIKeySHDIOFHXVPCKGB-VOTSOKGWSA-N
XLogP5.02
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate (CID 177248194) is tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Cl)nc2c1c(C=O)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate?
The InChIKey is SHDIOFHXVPCKGB-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-12-9-14(7-6-8-24)10-13(2)17(12)31-19-16-15(11-29)27-28(18(16)25-20(23)26-19)21(30)32-22(3,4)5/h6-7,9-11H,1-5H3/b7-6+.
What are the key properties of tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate?
tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate has a molecular weight of 453.89 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate is sourced from PubChem (CID 177248194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).