N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C16H18N4O — CID 6861947

IUPACN-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCCC3)cc1
InChIInChI=1S/C16H18N4O/c1-11-6-8-12(9-7-11)10-17-20-16(21)15-13-4-2-3-5-14(13)18-19-15/h6-10H,2-5H2,1H3,(H,18,19)(H,20,21)/b17-10+
InChIKeyWKKLZIQHOXPLLZ-LICLKQGHSA-N
MW282.35 g/mol
LogP2.36
Rot. Bonds3

About N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 6861947) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID6861947
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCCC3)cc1
InChIInChI=1S/C16H18N4O/c1-11-6-8-12(9-7-11)10-17-20-16(21)15-13-4-2-3-5-14(13)18-19-15/h6-10H,2-5H2,1H3,(H,18,19)(H,20,21)/b17-10+
InChIKeyWKKLZIQHOXPLLZ-LICLKQGHSA-N
XLogP2.36
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 6861947) is N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is Cc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCCC3)cc1.
What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is WKKLZIQHOXPLLZ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11-6-8-12(9-7-11)10-17-20-16(21)15-13-4-2-3-5-14(13)18-19-15/h6-10H,2-5H2,1H3,(H,18,19)(H,20,21)/b17-10+.
What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 282.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 6861947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).