1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea

C22H24N6O2 — CID 71094211

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCc1nn(C)c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c12
InChIInChI=1S/C22H24N6O2/c1-13-20-16(11-23-12-17(20)28(5)26-13)14-6-8-15(9-7-14)24-21(29)25-19-10-18(30-27-19)22(2,3)4/h6-12H,1-5H3,(H2,24,25,27,29)
InChIKeyIBOSSPCLYBUKBU-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.87
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 71094211) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID71094211
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCc1nn(C)c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c12
InChIInChI=1S/C22H24N6O2/c1-13-20-16(11-23-12-17(20)28(5)26-13)14-6-8-15(9-7-14)24-21(29)25-19-10-18(30-27-19)22(2,3)4/h6-12H,1-5H3,(H2,24,25,27,29)
InChIKeyIBOSSPCLYBUKBU-UHFFFAOYSA-N
XLogP4.87
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 71094211) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is Cc1nn(C)c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c12.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is IBOSSPCLYBUKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-13-20-16(11-23-12-17(20)28(5)26-13)14-6-8-15(9-7-14)24-21(29)25-19-10-18(30-27-19)22(2,3)4/h6-12H,1-5H3,(H2,24,25,27,29).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 404.47 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1,3-dimethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 71094211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).