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

C17H21N3O5 — CID 7339868

IUPACmethyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1/C(C)=N/CCO
InChIInChI=1S/C17H21N3O5/c1-11(18-8-9-21)16-14(10-15(22)25-3)19-20(17(16)23)12-4-6-13(24-2)7-5-12/h4-7,16,21H,8-10H2,1-3H3/b18-11+
InChIKeyNPTJCGUQZCBRRD-WOJGMQOQSA-N
MW347.37 g/mol
LogP1.03
Rot. Bonds7

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

methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate (PubChem CID 7339868) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate
PubChem CID7339868
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namemethyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1/C(C)=N/CCO
InChIInChI=1S/C17H21N3O5/c1-11(18-8-9-21)16-14(10-15(22)25-3)19-20(17(16)23)12-4-6-13(24-2)7-5-12/h4-7,16,21H,8-10H2,1-3H3/b18-11+
InChIKeyNPTJCGUQZCBRRD-WOJGMQOQSA-N
XLogP1.03
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one
CID 7339897
methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate
CID 7305613
(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
CID 11898558
(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7299578
(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one
CID 11898541
(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-4H-pyrazol-3-one
CID 11905015
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728155
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
4-(3-aminopropyl)-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 63972233
2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
CID 116817716
1-(4-methoxyphenyl)-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461769
N,1-bis(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 15995625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate (CID 7339868) is methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate is COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1/C(C)=N/CCO.
What is the InChIKey of methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate?
The InChIKey is NPTJCGUQZCBRRD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11(18-8-9-21)16-14(10-15(22)25-3)19-20(17(16)23)12-4-6-13(24-2)7-5-12/h4-7,16,21H,8-10H2,1-3H3/b18-11+.
What are the key properties of methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate?
methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate has a molecular weight of 347.37 g/mol, XLogP of 1.03, 7 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-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate is sourced from PubChem (CID 7339868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).