[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate

C23H24N4O2 — CID 18833316

IUPAC[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C23H24N4O2/c1-16-21-19(26-29-22(28)24-17-10-6-4-7-11-17)14-23(2,3)15-20(21)27(25-16)18-12-8-5-9-13-18/h4-13H,14-15H2,1-3H3,(H,24,28)/b26-19+
InChIKeyCZMORWBWLWZYSR-LGUFXXKBSA-N
MW388.47 g/mol
LogP5.11
Rot. Bonds3

About [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate

[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate (PubChem CID 18833316) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate.

Molecular Properties

Compound Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate
PubChem CID18833316
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C23H24N4O2/c1-16-21-19(26-29-22(28)24-17-10-6-4-7-11-17)14-23(2,3)15-20(21)27(25-16)18-12-8-5-9-13-18/h4-13H,14-15H2,1-3H3,(H,24,28)/b26-19+
InChIKeyCZMORWBWLWZYSR-LGUFXXKBSA-N
XLogP5.11
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate?
The IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate (CID 18833316) is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate.
What is the SMILES notation for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate?
The canonical SMILES for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate is Cc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)Nc1ccccc1)CC(C)(C)C2.
What is the InChIKey of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate?
The InChIKey is CZMORWBWLWZYSR-LGUFXXKBSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-16-21-19(26-29-22(28)24-17-10-6-4-7-11-17)14-23(2,3)15-20(21)27(25-16)18-12-8-5-9-13-18/h4-13H,14-15H2,1-3H3,(H,24,28)/b26-19+.
What are the key properties of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate?
[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate has a molecular weight of 388.47 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate is sourced from PubChem (CID 18833316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).