(NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine

C17H21N3O — CID 135415419

IUPAC(NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
SMILESCCCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2
InChIInChI=1S/C17H21N3O/c1-2-3-9-14-17-15(19-18-14)10-13(11-16(17)20-21)12-7-5-4-6-8-12/h4-8,13,21H,2-3,9-11H2,1H3,(H,18,19)/b20-16+
InChIKeyCISOEJCXHMYFBI-CAPFRKAQSA-N
MW283.38 g/mol
LogP3.66
Rot. Bonds4

About (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine

(NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine (PubChem CID 135415419) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
PubChem CID135415419
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
SMILESCCCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2
InChIInChI=1S/C17H21N3O/c1-2-3-9-14-17-15(19-18-14)10-13(11-16(17)20-21)12-7-5-4-6-8-12/h4-8,13,21H,2-3,9-11H2,1H3,(H,18,19)/b20-16+
InChIKeyCISOEJCXHMYFBI-CAPFRKAQSA-N
XLogP3.66
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.66
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-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine (CID 135415419) is (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine is CCCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2.
What is the InChIKey of (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine?
The InChIKey is CISOEJCXHMYFBI-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-3-9-14-17-15(19-18-14)10-13(11-16(17)20-21)12-7-5-4-6-8-12/h4-8,13,21H,2-3,9-11H2,1H3,(H,18,19)/b20-16+.
What are the key properties of (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine?
(NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine has a molecular weight of 283.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-butyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine is sourced from PubChem (CID 135415419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).