1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide

C29H28Cl2N4O2 — CID 136651311

IUPAC1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C29H28Cl2N4O2/c1-18(24-15-23(31)13-14-27(24)36)32-33-28(37)26-16-25(20-7-11-22(30)12-8-20)34-35(26)17-19-5-9-21(10-6-19)29(2,3)4/h5-16,36H,17H2,1-4H3,(H,33,37)
InChIKeyYHQQJQQDOCXKPR-UHFFFAOYSA-N
MW535.48 g/mol
LogP7.06
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide (PubChem CID 136651311) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
PubChem CID136651311
Molecular FormulaC29H28Cl2N4O2
Molecular Weight535.48 g/mol
Exact Mass534.16
IUPAC Name1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C29H28Cl2N4O2/c1-18(24-15-23(31)13-14-27(24)36)32-33-28(37)26-16-25(20-7-11-22(30)12-8-20)34-35(26)17-19-5-9-21(10-6-19)29(2,3)4/h5-16,36H,17H2,1-4H3,(H,33,37)
InChIKeyYHQQJQQDOCXKPR-UHFFFAOYSA-N
XLogP7.06
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide
CID 71501079
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide
CID 44555488
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135578375
3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine
CID 698991
3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
CID 91871484
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771109
4-chloro-N-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]benzamide
CID 137156329
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3,5-dimethoxybenzamide
CID 135582408
2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carbohydrazide
CID 5239334
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
4-tert-butyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135445579
4-[1-[(4-chlorophenyl)methyl]-5-methyl-6-oxopyridazin-3-yl]-N-methylbenzamide
CID 145260272

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide (CID 136651311) is 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide is CC(=NNC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1)c1cc(Cl)ccc1O.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide?
The InChIKey is YHQQJQQDOCXKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c1-18(24-15-23(31)13-14-27(24)36)32-33-28(37)26-16-25(20-7-11-22(30)12-8-20)34-35(26)17-19-5-9-21(10-6-19)29(2,3)4/h5-16,36H,17H2,1-4H3,(H,33,37).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide has a molecular weight of 535.48 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 136651311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).