N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide

C25H28Cl2N4O2 — CID 3883803

IUPACN-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCCCCCOc1ccc(-c2cc(C(=O)NN=Cc3c(Cl)cccc3Cl)[nH]n2)cc1
InChIInChI=1S/C25H28Cl2N4O2/c1-2-3-4-5-6-7-15-33-19-13-11-18(12-14-19)23-16-24(30-29-23)25(32)31-28-17-20-21(26)9-8-10-22(20)27/h8-14,16-17H,2-7,15H2,1H3,(H,29,30)(H,31,32)
InChIKeyJCUBYOTWYSOLKY-UHFFFAOYSA-N
MW487.43 g/mol
LogP6.89
Rot. Bonds12

About N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 3883803) has the molecular formula C25H28Cl2N4O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID3883803
Molecular FormulaC25H28Cl2N4O2
Molecular Weight487.43 g/mol
Exact Mass486.16
IUPAC NameN-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCCCCCOc1ccc(-c2cc(C(=O)NN=Cc3c(Cl)cccc3Cl)[nH]n2)cc1
InChIInChI=1S/C25H28Cl2N4O2/c1-2-3-4-5-6-7-15-33-19-13-11-18(12-14-19)23-16-24(30-29-23)25(32)31-28-17-20-21(26)9-8-10-22(20)27/h8-14,16-17H,2-7,15H2,1H3,(H,29,30)(H,31,32)
InChIKeyJCUBYOTWYSOLKY-UHFFFAOYSA-N
XLogP6.89
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6017149
3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 3542747
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888957
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641968
3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 136762097
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889041
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 5133908
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4023855
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135547249

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide (CID 3883803) is N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide is CCCCCCCCOc1ccc(-c2cc(C(=O)NN=Cc3c(Cl)cccc3Cl)[nH]n2)cc1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JCUBYOTWYSOLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2/c1-2-3-4-5-6-7-15-33-19-13-11-18(12-14-19)23-16-24(30-29-23)25(32)31-28-17-20-21(26)9-8-10-22(20)27/h8-14,16-17H,2-7,15H2,1H3,(H,29,30)(H,31,32).
What are the key properties of N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3883803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).