methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate

C19H19N3O4 — CID 7305613

IUPACmethyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccccc2)C(=O)C1/C(C)=N/Cc1ccco1
InChIInChI=1S/C19H19N3O4/c1-13(20-12-15-9-6-10-26-15)18-16(11-17(23)25-2)21-22(19(18)24)14-7-4-3-5-8-14/h3-10,18H,11-12H2,1-2H3/b20-13+
InChIKeyOINOWZFSVMCKNO-DEDYPNTBSA-N
MW353.38 g/mol
LogP2.82
Rot. Bonds6

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

methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate (PubChem CID 7305613) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate
PubChem CID7305613
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namemethyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccccc2)C(=O)C1/C(C)=N/Cc1ccco1
InChIInChI=1S/C19H19N3O4/c1-13(20-12-15-9-6-10-26-15)18-16(11-17(23)25-2)21-22(19(18)24)14-7-4-3-5-8-14/h3-10,18H,11-12H2,1-2H3/b20-13+
InChIKeyOINOWZFSVMCKNO-DEDYPNTBSA-N
XLogP2.82
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate with MolForge

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Related Compounds

(4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 98258659
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7366158
(4R)-4-(furan-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 821635
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
2-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-phenylacetamide
CID 124527770
furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 8784706
2-[(4R)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-N-(2-ethylphenyl)-2-oxoacetamide
CID 124527773
methyl 2-[(2R,3S)-2-[2-(furan-2-yl)ethyl]-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
CID 15670703
5-methyl-2-phenyl-4-(2-pyridin-2-ylacetyl)-4H-pyrazol-3-one
CID 159568575
methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
CID 115461693
1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 98328992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate (CID 7305613) is methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate is COC(=O)CC1=NN(c2ccccc2)C(=O)C1/C(C)=N/Cc1ccco1.
What is the InChIKey of methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate?
The InChIKey is OINOWZFSVMCKNO-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13(20-12-15-9-6-10-26-15)18-16(11-17(23)25-2)21-22(19(18)24)14-7-4-3-5-8-14/h3-10,18H,11-12H2,1-2H3/b20-13+.
What are the key properties of methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate?
methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate has a molecular weight of 353.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate is sourced from PubChem (CID 7305613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).