(NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine

C16H19N3O — CID 135850798

IUPAC(NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine
SMILESCCCc1n[nH]c2c1/C(=N/O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C16H19N3O/c1-2-6-13-16-14(18-17-13)9-12(10-15(16)19-20)11-7-4-3-5-8-11/h3-5,7-8,12,20H,2,6,9-10H2,1H3,(H,17,18)/b19-15+/t12-/m0/s1
InChIKeyJMTJKBDDZABGFJ-OGAOFSLMSA-N
MW269.35 g/mol
LogP3.27
Rot. Bonds3

About (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine

(NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine (PubChem CID 135850798) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine
PubChem CID135850798
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine
SMILESCCCc1n[nH]c2c1/C(=N/O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C16H19N3O/c1-2-6-13-16-14(18-17-13)9-12(10-15(16)19-20)11-7-4-3-5-8-11/h3-5,7-8,12,20H,2,6,9-10H2,1H3,(H,17,18)/b19-15+/t12-/m0/s1
InChIKeyJMTJKBDDZABGFJ-OGAOFSLMSA-N
XLogP3.27
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.27
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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Related Compounds

N-(3-ethyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
CID 648430
(NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
CID 6339675
(NZ)-N-(3-methyl-6-phenyl-2,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
CID 135923483
(NE)-N-(6,6-dimethyl-3-propyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine
CID 135665063
(NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
CID 6339382
6-(2-propan-2-ylphenyl)-3-propyl-1,5,6,7-tetrahydroindazol-4-one
CID 70106261
N-(3-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 72727345
(NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine
CID 135514272
2,3-bis(hydroxyimino)-5-phenylcyclohexan-1-one
CID 135530271
N-(2-amino-7-phenyl-7,8-dihydro-6H-quinazolin-5-ylidene)hydroxylamine
CID 74425280
(NE)-N-(3-methyl-5-phenylcyclohex-2-en-1-ylidene)hydroxylamine
CID 14973001
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine (CID 135850798) is (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine is CCCc1n[nH]c2c1/C(=N/O)C[C@@H](c1ccccc1)C2.
What is the InChIKey of (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine?
The InChIKey is JMTJKBDDZABGFJ-OGAOFSLMSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-6-13-16-14(18-17-13)9-12(10-15(16)19-20)11-7-4-3-5-8-11/h3-5,7-8,12,20H,2,6,9-10H2,1H3,(H,17,18)/b19-15+/t12-/m0/s1.
What are the key properties of (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine?
(NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine has a molecular weight of 269.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine is sourced from PubChem (CID 135850798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).