methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C11H10N2O3 — CID 2748711

IUPACmethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C11H10N2O3/c1-16-11(15)9-7-10(14)13(12-9)8-5-3-2-4-6-8/h2-7,12H,1H3
InChIKeyHRMGCUMSMUHWIX-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.95
Rot. Bonds2

About methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 2748711) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID2748711
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C11H10N2O3/c1-16-11(15)9-7-10(14)13(12-9)8-5-3-2-4-6-8/h2-7,12H,1H3
InChIKeyHRMGCUMSMUHWIX-UHFFFAOYSA-N
XLogP0.95
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 2748711) is methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is COC(=O)c1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is HRMGCUMSMUHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-16-11(15)9-7-10(14)13(12-9)8-5-3-2-4-6-8/h2-7,12H,1H3.
What are the key properties of methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2748711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).