3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C22H20N6O2 — CID 135554347

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)[nH]n1
InChIInChI=1S/C22H20N6O2/c1-14-21(15(2)28(27-14)17-6-4-3-5-7-17)19-12-20(25-24-19)22(30)26-23-13-16-8-10-18(29)11-9-16/h3-13,29H,1-2H3,(H,24,25)(H,26,30)/b23-13+
InChIKeyAGLGFXQYOKXBLY-YDZHTSKRSA-N
MW400.44 g/mol
LogP3.35
Rot. Bonds5

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135554347) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135554347
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)[nH]n1
InChIInChI=1S/C22H20N6O2/c1-14-21(15(2)28(27-14)17-6-4-3-5-7-17)19-12-20(25-24-19)22(30)26-23-13-16-8-10-18(29)11-9-16/h3-13,29H,1-2H3,(H,24,25)(H,26,30)/b23-13+
InChIKeyAGLGFXQYOKXBLY-YDZHTSKRSA-N
XLogP3.35
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N'-(3-Hydroxybenzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 5345858
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951785
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 1854674
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(2-hydroxy-5-methylphenyl)-1H-pyrazole-3-carboxamide
CID 1872993
N'-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 5343000
N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-3',5'-dimethyl-1'-phenyl-1H,1'H-3,4'-bipyrazole-5-carbohydrazide
CID 135460575
N'-((1E)-{2-hydroxy-5-[(E)-phenyldiazenyl]phenyl}methylene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135497974
3-tert-butyl-N'-[(E)-(2-hydroxyphenyl)methylidene]-1-phenyl-1H-pyrazole-5-carbohydrazide
CID 135497985
5-tert-Butyl-2-phenyl-2H-pyrazole-3-carboxylic acid (4-hydroxy-benzylidene)-hydrazide
CID 135498037
N-[2-(1-Pyrazolyl)benzyl]-5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxamide
CID 136249185
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-hydroxybenzohydrazide
CID 6890194
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-3,5-dihydroxybenzohydrazide
CID 17126791

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135554347) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)[nH]n1.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is AGLGFXQYOKXBLY-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-21(15(2)28(27-14)17-6-4-3-5-7-17)19-12-20(25-24-19)22(30)26-23-13-16-8-10-18(29)11-9-16/h3-13,29H,1-2H3,(H,24,25)(H,26,30)/b23-13+.
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135554347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).