(NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine

C24H22FN3O — CID 135594027

IUPAC(NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
SMILESO/N=C(/c1n[nH]c2c1C=CC(c1ccccc1)(c1ccc(F)cc1)C2)C1CCC1
InChIInChI=1S/C24H22FN3O/c25-19-11-9-18(10-12-19)24(17-7-2-1-3-8-17)14-13-20-21(15-24)26-27-23(20)22(28-29)16-5-4-6-16/h1-3,7-14,16,29H,4-6,15H2,(H,26,27)/b28-22+
InChIKeyMTEUXQCLSKBIGM-XAYXJRQQSA-N
MW387.46 g/mol
LogP5.08
Rot. Bonds4

About (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine

(NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine (PubChem CID 135594027) has the molecular formula C24H22FN3O and a molecular weight of 387.46 g/mol. Its IUPAC name is (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
PubChem CID135594027
Molecular FormulaC24H22FN3O
Molecular Weight387.46 g/mol
Exact Mass387.17
IUPAC Name(NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
SMILESO/N=C(/c1n[nH]c2c1C=CC(c1ccccc1)(c1ccc(F)cc1)C2)C1CCC1
InChIInChI=1S/C24H22FN3O/c25-19-11-9-18(10-12-19)24(17-7-2-1-3-8-17)14-13-20-21(15-24)26-27-23(20)22(28-29)16-5-4-6-16/h1-3,7-14,16,29H,4-6,15H2,(H,26,27)/b28-22+
InChIKeyMTEUXQCLSKBIGM-XAYXJRQQSA-N
XLogP5.08
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine (CID 135594027) is (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine is O/N=C(/c1n[nH]c2c1C=CC(c1ccccc1)(c1ccc(F)cc1)C2)C1CCC1.
What is the InChIKey of (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine?
The InChIKey is MTEUXQCLSKBIGM-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H22FN3O/c25-19-11-9-18(10-12-19)24(17-7-2-1-3-8-17)14-13-20-21(15-24)26-27-23(20)22(28-29)16-5-4-6-16/h1-3,7-14,16,29H,4-6,15H2,(H,26,27)/b28-22+.
What are the key properties of (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine?
(NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine has a molecular weight of 387.46 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135594027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).