1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea

C24H26N6O2 — CID 135439873

IUPAC1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea
SMILESCc1c(/N=C2\N=C(NC(=O)NC(C)(C)C)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H26N6O2/c1-15-19(22(31)30(29(15)5)16-11-7-6-8-12-16)25-20-17-13-9-10-14-18(17)21(26-20)27-23(32)28-24(2,3)4/h6-14H,1-5H3,(H2,25,26,27,28,32)
InChIKeyGZAZHLCGXXKZDH-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.42
Rot. Bonds2

About 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea

1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea (PubChem CID 135439873) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea
PubChem CID135439873
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea
SMILESCc1c(/N=C2\N=C(NC(=O)NC(C)(C)C)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H26N6O2/c1-15-19(22(31)30(29(15)5)16-11-7-6-8-12-16)25-20-17-13-9-10-14-18(17)21(26-20)27-23(32)28-24(2,3)4/h6-14H,1-5H3,(H2,25,26,27,28,32)
InChIKeyGZAZHLCGXXKZDH-UHFFFAOYSA-N
XLogP3.42
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea (CID 135439873) is 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea is Cc1c(/N=C2\N=C(NC(=O)NC(C)(C)C)c3ccccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea?
The InChIKey is GZAZHLCGXXKZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-15-19(22(31)30(29(15)5)16-11-7-6-8-12-16)25-20-17-13-9-10-14-18(17)21(26-20)27-23(32)28-24(2,3)4/h6-14H,1-5H3,(H2,25,26,27,28,32).
What are the key properties of 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea?
1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea has a molecular weight of 430.51 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea is sourced from PubChem (CID 135439873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).