N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide

C19H16ClF3N4O2 — CID 57384985

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
SMILESCc1ccc(C2=NN(C(=O)N/N=C/c3ccc(Cl)cc3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H16ClF3N4O2/c1-12-2-6-14(7-3-12)16-10-18(29,19(21,22)23)27(26-16)17(28)25-24-11-13-4-8-15(20)9-5-13/h2-9,11,29H,10H2,1H3,(H,25,28)/b24-11+
InChIKeyJLGFFOFHJQMCQJ-BHGWPJFGSA-N
MW424.81 g/mol
LogP4.05
Rot. Bonds3

About N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide

N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide (PubChem CID 57384985) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
PubChem CID57384985
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
SMILESCc1ccc(C2=NN(C(=O)N/N=C/c3ccc(Cl)cc3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H16ClF3N4O2/c1-12-2-6-14(7-3-12)16-10-18(29,19(21,22)23)27(26-16)17(28)25-24-11-13-4-8-15(20)9-5-13/h2-9,11,29H,10H2,1H3,(H,25,28)/b24-11+
InChIKeyJLGFFOFHJQMCQJ-BHGWPJFGSA-N
XLogP4.05
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2916640
5-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 57384736
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347629
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 1368080
N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 27273244
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 41051669
2-(4-chloro-3-methylphenoxy)-1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347712
1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 46741935
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
1-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 46741922

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide (CID 57384985) is N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide is Cc1ccc(C2=NN(C(=O)N/N=C/c3ccc(Cl)cc3)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide?
The InChIKey is JLGFFOFHJQMCQJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-12-2-6-14(7-3-12)16-10-18(29,19(21,22)23)27(26-16)17(28)25-24-11-13-4-8-15(20)9-5-13/h2-9,11,29H,10H2,1H3,(H,25,28)/b24-11+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide has a molecular weight of 424.81 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 57384985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).