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

C20H19N3O3 — CID 135414997

IUPACmethyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-14(21-15-9-5-3-6-10-15)19-17(13-18(24)26-2)22-23(20(19)25)16-11-7-4-8-12-16/h3-12,22H,13H2,1-2H3/b21-14+
InChIKeyQPGXITAWDLCQAC-KGENOOAVSA-N
MW349.39 g/mol
LogP3.02
Rot. Bonds5

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

methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (PubChem CID 135414997) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
PubChem CID135414997
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-14(21-15-9-5-3-6-10-15)19-17(13-18(24)26-2)22-23(20(19)25)16-11-7-4-8-12-16/h3-12,22H,13H2,1-2H3/b21-14+
InChIKeyQPGXITAWDLCQAC-KGENOOAVSA-N
XLogP3.02
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (CID 135414997) is methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccccc1.
What is the InChIKey of methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The InChIKey is QPGXITAWDLCQAC-KGENOOAVSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14(21-15-9-5-3-6-10-15)19-17(13-18(24)26-2)22-23(20(19)25)16-11-7-4-8-12-16/h3-12,22H,13H2,1-2H3/b21-14+.
What are the key properties of methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate has a molecular weight of 349.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135414997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).