1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C29H26N6O3 — CID 69295295

IUPAC1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2ccc3oncc3c2)n1
InChIInChI=1S/C29H26N6O3/c1-29(2,3)25-14-26(35(34-25)20-11-12-24-18(13-20)15-31-38-24)33-28(37)32-19-9-7-17(8-10-19)21-5-4-6-22-23(21)16-30-27(22)36/h4-15H,16H2,1-3H3,(H,30,36)(H2,32,33,37)
InChIKeyVSZWIMSVMMXZBN-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.87
Rot. Bonds4

About 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 69295295) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID69295295
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2ccc3oncc3c2)n1
InChIInChI=1S/C29H26N6O3/c1-29(2,3)25-14-26(35(34-25)20-11-12-24-18(13-20)15-31-38-24)33-28(37)32-19-9-7-17(8-10-19)21-5-4-6-22-23(21)16-30-27(22)36/h4-15H,16H2,1-3H3,(H,30,36)(H2,32,33,37)
InChIKeyVSZWIMSVMMXZBN-UHFFFAOYSA-N
XLogP5.87
TPSA114.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295281
6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69481360
1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295214
1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 87332810
1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295207
1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295910
2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 67271500
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69294495
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-(4-chlorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11372347
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1H-indol-3-yl)phenyl]urea
CID 141145760

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 69295295) is 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2ccc3oncc3c2)n1.
What is the InChIKey of 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is VSZWIMSVMMXZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-29(2,3)25-14-26(35(34-25)20-11-12-24-18(13-20)15-31-38-24)33-28(37)32-19-9-7-17(8-10-19)21-5-4-6-22-23(21)16-30-27(22)36/h4-15H,16H2,1-3H3,(H,30,36)(H2,32,33,37).
What are the key properties of 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 506.57 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 69295295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).