tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate

C21H25N5O3 — CID 91230088

IUPACtert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate
SMILESCc1noc(-c2ccc(-n3cc4c(n3)CNC(C(=O)OC(C)(C)C)CC4)cc2)n1
InChIInChI=1S/C21H25N5O3/c1-13-23-19(29-25-13)14-5-8-16(9-6-14)26-12-15-7-10-17(22-11-18(15)24-26)20(27)28-21(2,3)4/h5-6,8-9,12,17,22H,7,10-11H2,1-4H3
InChIKeyQWCBPIXJDJMPMT-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate

tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate (PubChem CID 91230088) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate
PubChem CID91230088
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nametert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate
SMILESCc1noc(-c2ccc(-n3cc4c(n3)CNC(C(=O)OC(C)(C)C)CC4)cc2)n1
InChIInChI=1S/C21H25N5O3/c1-13-23-19(29-25-13)14-5-8-16(9-6-14)26-12-15-7-10-17(22-11-18(15)24-26)20(27)28-21(2,3)4/h5-6,8-9,12,17,22H,7,10-11H2,1-4H3
InChIKeyQWCBPIXJDJMPMT-UHFFFAOYSA-N
XLogP2.98
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate (CID 91230088) is tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate is Cc1noc(-c2ccc(-n3cc4c(n3)CNC(C(=O)OC(C)(C)C)CC4)cc2)n1.
What is the InChIKey of tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate?
The InChIKey is QWCBPIXJDJMPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13-23-19(29-25-13)14-5-8-16(9-6-14)26-12-15-7-10-17(22-11-18(15)24-26)20(27)28-21(2,3)4/h5-6,8-9,12,17,22H,7,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate?
tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepine-6-carboxylate is sourced from PubChem (CID 91230088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).