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

C21H22N6O2 — CID 24991629

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cncc21
InChIInChI=1S/C21H22N6O2/c1-21(2,3)18-9-19(26-29-18)25-20(28)24-14-7-5-13(6-8-14)15-10-22-12-17-16(15)11-23-27(17)4/h5-12H,1-4H3,(H2,24,25,26,28)
InChIKeyKDGGXBSNFWTXKS-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.56
Rot. Bonds3

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24991629) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24991629
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cncc21
InChIInChI=1S/C21H22N6O2/c1-21(2,3)18-9-19(26-29-18)25-20(28)24-14-7-5-13(6-8-14)15-10-22-12-17-16(15)11-23-27(17)4/h5-12H,1-4H3,(H2,24,25,26,28)
InChIKeyKDGGXBSNFWTXKS-UHFFFAOYSA-N
XLogP4.56
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.56
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-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24991629) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[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-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cncc21.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is KDGGXBSNFWTXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-21(2,3)18-9-19(26-29-18)25-20(28)24-14-7-5-13(6-8-14)15-10-22-12-17-16(15)11-23-27(17)4/h5-12H,1-4H3,(H2,24,25,26,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 390.45 g/mol, XLogP of 4.56, 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-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24991629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).