5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one

C17H11F4N3O2 — CID 137309866

IUPAC5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2cccc(F)c2)c1/C=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F4N3O2/c18-11-3-1-2-10(8-11)15-14(16(25)24-23-15)9-22-12-4-6-13(7-5-12)26-17(19,20)21/h1-9H,(H2,23,24,25)/b22-9+
InChIKeyINNMTFIPGZJHCP-LSFURLLWSA-N
MW365.29 g/mol
LogP4.16
Rot. Bonds4

About 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one

5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 137309866) has the molecular formula C17H11F4N3O2 and a molecular weight of 365.29 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID137309866
Molecular FormulaC17H11F4N3O2
Molecular Weight365.29 g/mol
Exact Mass365.08
IUPAC Name5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2cccc(F)c2)c1/C=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F4N3O2/c18-11-3-1-2-10(8-11)15-14(16(25)24-23-15)9-22-12-4-6-13(7-5-12)26-17(19,20)21/h1-9H,(H2,23,24,25)/b22-9+
InChIKeyINNMTFIPGZJHCP-LSFURLLWSA-N
XLogP4.16
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 135463019
N-(4-phenoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]methanimine
CID 10689667
2,6-bis(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11669393
2-methoxy-6-[[4-(trifluoromethoxy)phenyl]iminomethyl]phenol
CID 771801
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 136879597
5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
CID 1487901
4-chloro-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]phenol
CID 162659279
N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99802899
1-fluoro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 46313769
3-fluoro-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091567
3-fluoro-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 133089266

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (CID 137309866) is 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2cccc(F)c2)c1/C=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is INNMTFIPGZJHCP-LSFURLLWSA-N. The full InChI is InChI=1S/C17H11F4N3O2/c18-11-3-1-2-10(8-11)15-14(16(25)24-23-15)9-22-12-4-6-13(7-5-12)26-17(19,20)21/h1-9H,(H2,23,24,25)/b22-9+.
What are the key properties of 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 365.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 137309866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).