2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid

C27H22N4O4 — CID 170525151

IUPAC2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid
SMILES[C-]#[N+]c1cccc(-n2[nH]c(-c3ccc(CC)cc3)c(/C=N/c3cc(CO)ccc3C(=O)O)c2=O)c1
InChIInChI=1S/C27H22N4O4/c1-3-17-7-10-19(11-8-17)25-23(15-29-24-13-18(16-32)9-12-22(24)27(34)35)26(33)31(30-25)21-6-4-5-20(14-21)28-2/h4-15,30,32H,3,16H2,1H3,(H,34,35)/b29-15+
InChIKeySUPDPPZLUSGOTL-WKULSOCRSA-N
MW466.50 g/mol
LogP4.89
Rot. Bonds7

About 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid

2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid (PubChem CID 170525151) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid
PubChem CID170525151
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid
SMILES[C-]#[N+]c1cccc(-n2[nH]c(-c3ccc(CC)cc3)c(/C=N/c3cc(CO)ccc3C(=O)O)c2=O)c1
InChIInChI=1S/C27H22N4O4/c1-3-17-7-10-19(11-8-17)25-23(15-29-24-13-18(16-32)9-12-22(24)27(34)35)26(33)31(30-25)21-6-4-5-20(14-21)28-2/h4-15,30,32H,3,16H2,1H3,(H,34,35)/b29-15+
InChIKeySUPDPPZLUSGOTL-WKULSOCRSA-N
XLogP4.89
TPSA112.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524827
2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid
CID 170524737
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525204
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524942
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
5-chloro-2-[[2-[4-(hydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170525153
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one
CID 170524670
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 4873257

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid (CID 170525151) is 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid is [C-]#[N+]c1cccc(-n2[nH]c(-c3ccc(CC)cc3)c(/C=N/c3cc(CO)ccc3C(=O)O)c2=O)c1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid?
The InChIKey is SUPDPPZLUSGOTL-WKULSOCRSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-3-17-7-10-19(11-8-17)25-23(15-29-24-13-18(16-32)9-12-22(24)27(34)35)26(33)31(30-25)21-6-4-5-20(14-21)28-2/h4-15,30,32H,3,16H2,1H3,(H,34,35)/b29-15+.
What are the key properties of 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid?
2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid has a molecular weight of 466.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 170525151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).