methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

C22H22FN3O4 — CID 135728155

IUPACmethyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/Cc1ccc(OC)cc1
InChIInChI=1S/C22H22FN3O4/c1-14(24-13-15-4-10-18(29-2)11-5-15)21-19(12-20(27)30-3)25-26(22(21)28)17-8-6-16(23)7-9-17/h4-11,25H,12-13H2,1-3H3/b24-14+
InChIKeyUYNDXLOEBWFPER-ZVHZXABRSA-N
MW411.43 g/mol
LogP3.04
Rot. Bonds7

About methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135728155) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135728155
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Namemethyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/Cc1ccc(OC)cc1
InChIInChI=1S/C22H22FN3O4/c1-14(24-13-15-4-10-18(29-2)11-5-15)21-19(12-20(27)30-3)25-26(22(21)28)17-8-6-16(23)7-9-17/h4-11,25H,12-13H2,1-3H3/b24-14+
InChIKeyUYNDXLOEBWFPER-ZVHZXABRSA-N
XLogP3.04
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135624762
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687829
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
methyl 2-[2-(4-fluorophenyl)-4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717704
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414954
methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728112
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090280
methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687941
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414929
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135728155) is methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/Cc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is UYNDXLOEBWFPER-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-14(24-13-15-4-10-18(29-2)11-5-15)21-19(12-20(27)30-3)25-26(22(21)28)17-8-6-16(23)7-9-17/h4-11,25H,12-13H2,1-3H3/b24-14+.
What are the key properties of methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 411.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).