5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C17H22N4O3 — CID 135526494

IUPAC5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c(O)c1
InChIInChI=1S/C17H22N4O3/c1-5-24-12-7-6-11(14(22)8-12)10-18-21-16(23)13-9-15(20-19-13)17(2,3)4/h6-10,22H,5H2,1-4H3,(H,19,20)(H,21,23)/b18-10+
InChIKeyDWVBYIKIGKGTFD-VCHYOVAHSA-N
MW330.39 g/mol
LogP2.58
Rot. Bonds5

About 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135526494) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135526494
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c(O)c1
InChIInChI=1S/C17H22N4O3/c1-5-24-12-7-6-11(14(22)8-12)10-18-21-16(23)13-9-15(20-19-13)17(2,3)4/h6-10,22H,5H2,1-4H3,(H,19,20)(H,21,23)/b18-10+
InChIKeyDWVBYIKIGKGTFD-VCHYOVAHSA-N
XLogP2.58
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
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

3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 776488
3-cyclopropyl-N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 135439776
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
5-(4-Isobutoxy-phenyl)-2H-pyrazole-3-carboxylic acid hydrazide
CID 946051
5-(4-Meo-PH)-2H-pyrazole-3-carboxylic acid (3,4,5-tri-meo-benzylidene)-hydrazide
CID 5726113
N'-{3-[(4-fluorophenoxy)methyl]-4-methoxybenzylidene}-1H-pyrazole-3-carbohydrazide
CID 6874042
3-tert-butyl-N'-(2,4-dihydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135411687
4-bromanyl-N''-[(E)-(4-ethoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-1H-pyrazole-5-carbohydrazide
CID 135455079
N'-(5-tert-butyl-2-hydroxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473308
4-{5-[2-Ethyl-5-hydroxy-4-(1H-pyrazol-3-yl)-phenoxy]-pentyloxy}-benzoic acid
CID 135543741
N'-[(1E)-1-(2,4-dimethoxyphenyl)ethylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 5411442
N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 6880667

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135526494) is 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CCOc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c(O)c1.
What is the InChIKey of 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is DWVBYIKIGKGTFD-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-5-24-12-7-6-11(14(22)8-12)10-18-21-16(23)13-9-15(20-19-13)17(2,3)4/h6-10,22H,5H2,1-4H3,(H,19,20)(H,21,23)/b18-10+.
What are the key properties of 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135526494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).