2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide

C22H16ClF3N4O2 — CID 89401715

IUPAC2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESCOc1ccc(Cl)cc1-c1c(/C(N)=N/O)cc(C(F)(F)F)cc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C22H16ClF3N4O2/c1-32-19-5-3-14(23)9-16(19)20-15(11-2-4-18-12(6-11)10-28-29-18)7-13(22(24,25)26)8-17(20)21(27)30-31/h2-10,31H,1H3,(H2,27,30)(H,28,29)
InChIKeyZJVPVANSUPXBNB-UHFFFAOYSA-N
MW460.84 g/mol
LogP5.67
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide

2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 89401715) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID89401715
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESCOc1ccc(Cl)cc1-c1c(/C(N)=N/O)cc(C(F)(F)F)cc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C22H16ClF3N4O2/c1-32-19-5-3-14(23)9-16(19)20-15(11-2-4-18-12(6-11)10-28-29-18)7-13(22(24,25)26)8-17(20)21(27)30-31/h2-10,31H,1H3,(H2,27,30)(H,28,29)
InChIKeyZJVPVANSUPXBNB-UHFFFAOYSA-N
XLogP5.67
TPSA96.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide
CID 123490111
N-[3-(1H-indazol-6-yl)-4-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 155536159
6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1H-indazole
CID 141354844
3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane
CID 160628984
2-fluoro-5-[2-methoxy-5-(trifluoromethyl)phenyl]phenol
CID 53219739
2-(2,4-dichlorophenyl)-3-methoxy-6-(trifluoromethyl)pyridine
CID 118841877
5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole
CID 141327847
5-[2-(trifluoromethylsulfonyl)-3-pyridinyl]-1H-indazole
CID 141137161
2-(3,4-dimethoxyphenyl)-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
CID 11584633
5-chloro-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 82490852
N'-hydroxy-3-(4-hydroxyphenyl)-2-iodo-5-(trifluoromethyl)benzenecarboximidamide
CID 154079256
4-chloro-N'-hydroxy-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 77021985

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide (CID 89401715) is 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide is COc1ccc(Cl)cc1-c1c(/C(N)=N/O)cc(C(F)(F)F)cc1-c1ccc2[nH]ncc2c1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is ZJVPVANSUPXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-32-19-5-3-14(23)9-16(19)20-15(11-2-4-18-12(6-11)10-28-29-18)7-13(22(24,25)26)8-17(20)21(27)30-31/h2-10,31H,1H3,(H2,27,30)(H,28,29).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide?
2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 460.84 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 89401715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).