1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

C29H30N4O3 — CID 135951788

IUPAC1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C29H30N4O3/c1-29(2,3)23-13-9-20(10-14-23)19-33-26(17-25(32-33)21-11-15-24(36-4)16-12-21)28(35)31-30-18-22-7-5-6-8-27(22)34/h5-18,34H,19H2,1-4H3,(H,31,35)/b30-18+
InChIKeyATCSTSBZCZZTLM-UXHLAJHPSA-N
MW482.58 g/mol
LogP5.37
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 135951788) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID135951788
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C29H30N4O3/c1-29(2,3)23-13-9-20(10-14-23)19-33-26(17-25(32-33)21-11-15-24(36-4)16-12-21)28(35)31-30-18-22-7-5-6-8-27(22)34/h5-18,34H,19H2,1-4H3,(H,31,35)/b30-18+
InChIKeyATCSTSBZCZZTLM-UXHLAJHPSA-N
XLogP5.37
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-N-[2-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 132071398
N-[2-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]ethyl]-N-methylprop-2-enamide
CID 132071404
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951784
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951785
1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 135951786
5-(2-hydroxyphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 666046
5-(4-Methoxy-phenyl)-2-phenyl-2H-pyrazole-3-carboxylic acid hydrazide
CID 2387114
2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]-N-(3-phenylpropyl)acetamide
CID 20953567
N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 22513150
N-[(2-Fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 22513173
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24982170
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42601313

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 135951788) is 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is ATCSTSBZCZZTLM-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-29(2,3)23-13-9-20(10-14-23)19-33-26(17-25(32-33)21-11-15-24(36-4)16-12-21)28(35)31-30-18-22-7-5-6-8-27(22)34/h5-18,34H,19H2,1-4H3,(H,31,35)/b30-18+.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 135951788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).