1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

C25H19F3N4O3 — CID 137091058

IUPAC1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(F)cc3F)c(-c3ccc(F)cc3)c2C)ccc1O
InChIInChI=1S/C25H19F3N4O3/c1-14-23(25(34)30-29-13-15-3-10-21(33)22(11-15)35-2)31-32(20-9-8-18(27)12-19(20)28)24(14)16-4-6-17(26)7-5-16/h3-13,33H,1-2H3,(H,30,34)/b29-13+
InChIKeyGTLHJDQLHVAMIK-VFLNYLIXSA-N
MW480.45 g/mol
LogP4.74
Rot. Bonds6

About 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (PubChem CID 137091058) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
PubChem CID137091058
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(F)cc3F)c(-c3ccc(F)cc3)c2C)ccc1O
InChIInChI=1S/C25H19F3N4O3/c1-14-23(25(34)30-29-13-15-3-10-21(33)22(11-15)35-2)31-32(20-9-8-18(27)12-19(20)28)24(14)16-4-6-17(26)7-5-16/h3-13,33H,1-2H3,(H,30,34)/b29-13+
InChIKeyGTLHJDQLHVAMIK-VFLNYLIXSA-N
XLogP4.74
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
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

5-(4-Fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 4775163
1-(2-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 11825711
N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-3',5'-dimethyl-1'-phenyl-1H,1'H-3,4'-bipyrazole-5-carbohydrazide
CID 135460575
3-(1-adamantyl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135501774
N'-[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
CID 135516997
N'~2~,N'~6~-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]pyridine-2,6-dicarbohydrazide
CID 135650499
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 135736529
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951791
N-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 155555031
4-(4-hydroxy-3-methoxyphenyl)-3,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 650608
3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 3771691
1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethylamino)(2-hydroxy-3-methoxyphenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356165

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (CID 137091058) is 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nn(-c3ccc(F)cc3F)c(-c3ccc(F)cc3)c2C)ccc1O.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The InChIKey is GTLHJDQLHVAMIK-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-14-23(25(34)30-29-13-15-3-10-21(33)22(11-15)35-2)31-32(20-9-8-18(27)12-19(20)28)24(14)16-4-6-17(26)7-5-16/h3-13,33H,1-2H3,(H,30,34)/b29-13+.
What are the key properties of 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide has a molecular weight of 480.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137091058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).