methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate

C26H22FN3O3S — CID 2765622

IUPACmethyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOCc2cccc(F)c2)c(-c2ccccc2)nn1C
InChIInChI=1S/C26H22FN3O3S/c1-30-25(34-23-14-7-6-13-21(23)26(31)32-2)22(24(29-30)19-10-4-3-5-11-19)16-28-33-17-18-9-8-12-20(27)15-18/h3-16H,17H2,1-2H3
InChIKeyRVXFAMNAGNCNNT-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.71
Rot. Bonds8

About methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate

methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate (PubChem CID 2765622) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
PubChem CID2765622
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Namemethyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOCc2cccc(F)c2)c(-c2ccccc2)nn1C
InChIInChI=1S/C26H22FN3O3S/c1-30-25(34-23-14-7-6-13-21(23)26(31)32-2)22(24(29-30)19-10-4-3-5-11-19)16-28-33-17-18-9-8-12-20(27)15-18/h3-16H,17H2,1-2H3
InChIKeyRVXFAMNAGNCNNT-UHFFFAOYSA-N
XLogP5.71
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{1-methyl-5-[(4-methylphenyl)sulfonyl]-3-phenyl-1H-pyrazol-4-yl}methyl 3-methylbenzenecarboxylate
CID 3814649
methyl 2-{[4-{[(benzoyloxy)imino]methyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9619287
methyl 2-{[4-({[(4-chlorobenzyl)oxy]imino}methyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9630410
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 14301222
Methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
CID 1475788
methyl 2-{[4-[(methoxyimino)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9610826
methyl 2-{[4-[(hydroxyimino)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9559865
Methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
CID 3669977
(1-methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl 4-fluorobenzenecarboxylate
CID 4317418
[[1-Methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 1473683
[[5-[(4-Tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 5124996
Methyl 2-[4-(methoxyiminomethyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylbenzoate
CID 5177928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate (CID 2765622) is methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C=NOCc2cccc(F)c2)c(-c2ccccc2)nn1C.
What is the InChIKey of methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate?
The InChIKey is RVXFAMNAGNCNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-30-25(34-23-14-7-6-13-21(23)26(31)32-2)22(24(29-30)19-10-4-3-5-11-19)16-28-33-17-18-9-8-12-20(27)15-18/h3-16H,17H2,1-2H3.
What are the key properties of methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate has a molecular weight of 475.55 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 2765622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).