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

C18H22FN3O5 — CID 135728112

IUPACmethyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CC(OC)OC
InChIInChI=1S/C18H22FN3O5/c1-11(20-10-16(26-3)27-4)17-14(9-15(23)25-2)21-22(18(17)24)13-7-5-12(19)6-8-13/h5-8,16,21H,9-10H2,1-4H3/b20-11+
InChIKeyBSBGNKUSNBHLRW-RGVLZGJSSA-N
MW379.39 g/mol
LogP1.45
Rot. Bonds8

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

methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135728112) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135728112
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Namemethyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CC(OC)OC
InChIInChI=1S/C18H22FN3O5/c1-11(20-10-16(26-3)27-4)17-14(9-15(23)25-2)21-22(18(17)24)13-7-5-12(19)6-8-13/h5-8,16,21H,9-10H2,1-4H3/b20-11+
InChIKeyBSBGNKUSNBHLRW-RGVLZGJSSA-N
XLogP1.45
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135728112) is methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CC(OC)OC.
What is the InChIKey of methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is BSBGNKUSNBHLRW-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-11(20-10-16(26-3)27-4)17-14(9-15(23)25-2)21-22(18(17)24)13-7-5-12(19)6-8-13/h5-8,16,21H,9-10H2,1-4H3/b20-11+.
What are the key properties of methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 379.39 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).