methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate

C13H13N3O3 — CID 62111369

IUPACmethyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)c1ccn[nH]1)c1ccccc1
InChIInChI=1S/C13H13N3O3/c1-19-13(18)11(9-5-3-2-4-6-9)15-12(17)10-7-8-14-16-10/h2-8,11H,1H3,(H,14,16)(H,15,17)
InChIKeyRNIAZIYNRANBKR-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.05
Rot. Bonds4

About methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate

methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate (PubChem CID 62111369) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate
PubChem CID62111369
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namemethyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)c1ccn[nH]1)c1ccccc1
InChIInChI=1S/C13H13N3O3/c1-19-13(18)11(9-5-3-2-4-6-9)15-12(17)10-7-8-14-16-10/h2-8,11H,1H3,(H,14,16)(H,15,17)
InChIKeyRNIAZIYNRANBKR-UHFFFAOYSA-N
XLogP1.05
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate?
The IUPAC name of methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate (CID 62111369) is methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate.
What is the SMILES notation for methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate?
The canonical SMILES for methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate is COC(=O)C(NC(=O)c1ccn[nH]1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate?
The InChIKey is RNIAZIYNRANBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13(18)11(9-5-3-2-4-6-9)15-12(17)10-7-8-14-16-10/h2-8,11H,1H3,(H,14,16)(H,15,17).
What are the key properties of methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate?
methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate has a molecular weight of 259.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-(1H-pyrazole-5-carbonylamino)acetate is sourced from PubChem (CID 62111369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).