N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C15H14Cl2N4O — CID 6861972

IUPACN-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(N/N=C/c1c(Cl)cccc1Cl)c1n[nH]c2c1CCCC2
InChIInChI=1S/C15H14Cl2N4O/c16-11-5-3-6-12(17)10(11)8-18-21-15(22)14-9-4-1-2-7-13(9)19-20-14/h3,5-6,8H,1-2,4,7H2,(H,19,20)(H,21,22)/b18-8+
InChIKeyBJZTYTBIBJJPIJ-QGMBQPNBSA-N
MW337.21 g/mol
LogP3.36
Rot. Bonds3

About N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 6861972) has the molecular formula C15H14Cl2N4O and a molecular weight of 337.21 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID6861972
Molecular FormulaC15H14Cl2N4O
Molecular Weight337.21 g/mol
Exact Mass336.05
IUPAC NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(N/N=C/c1c(Cl)cccc1Cl)c1n[nH]c2c1CCCC2
InChIInChI=1S/C15H14Cl2N4O/c16-11-5-3-6-12(17)10(11)8-18-21-15(22)14-9-4-1-2-7-13(9)19-20-14/h3,5-6,8H,1-2,4,7H2,(H,19,20)(H,21,22)/b18-8+
InChIKeyBJZTYTBIBJJPIJ-QGMBQPNBSA-N
XLogP3.36
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.36
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)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 6861972) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is O=C(N/N=C/c1c(Cl)cccc1Cl)c1n[nH]c2c1CCCC2.
What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is BJZTYTBIBJJPIJ-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14Cl2N4O/c16-11-5-3-6-12(17)10(11)8-18-21-15(22)14-9-4-1-2-7-13(9)19-20-14/h3,5-6,8H,1-2,4,7H2,(H,19,20)(H,21,22)/b18-8+.
What are the key properties of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 337.21 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 6861972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).