N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide

C27H34N4O2 — CID 2047519

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]n2)cc1C
InChIInChI=1S/C27H34N4O2/c1-16-9-10-19(11-17(16)2)22-14-23(30-29-22)25(33)31-28-15-18-12-20(26(3,4)5)24(32)21(13-18)27(6,7)8/h9-15,32H,1-8H3,(H,29,30)(H,31,33)
InChIKeyCJGKLBUEFMSUFB-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.76
Rot. Bonds4

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 2047519) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID2047519
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]n2)cc1C
InChIInChI=1S/C27H34N4O2/c1-16-9-10-19(11-17(16)2)22-14-23(30-29-22)25(33)31-28-15-18-12-20(26(3,4)5)24(32)21(13-18)27(6,7)8/h9-15,32H,1-8H3,(H,29,30)(H,31,33)
InChIKeyCJGKLBUEFMSUFB-UHFFFAOYSA-N
XLogP5.76
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890947
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135684320
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6891417
3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6176577
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 135644314
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135606370
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891319
3-(3,4-dimethylphenyl)-N-(pyridin-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 2039937
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 2047519) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]n2)cc1C.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CJGKLBUEFMSUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-16-9-10-19(11-17(16)2)22-14-23(30-29-22)25(33)31-28-15-18-12-20(26(3,4)5)24(32)21(13-18)27(6,7)8/h9-15,32H,1-8H3,(H,29,30)(H,31,33).
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 5.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2047519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).