methyl 4-phenyl-1H-pyrazole-5-carboxylate

C11H10N2O2 — CID 15584544

IUPACmethyl 4-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)10-9(7-12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
InChIKeyVVOAFSOUPLXGJG-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.86
Rot. Bonds2

About methyl 4-phenyl-1H-pyrazole-5-carboxylate

methyl 4-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 15584544) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 4-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-1H-pyrazole-5-carboxylate
PubChem CID15584544
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namemethyl 4-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)10-9(7-12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
InChIKeyVVOAFSOUPLXGJG-UHFFFAOYSA-N
XLogP1.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-phenyl-1H-pyrazole-5-carboxylate (CID 15584544) is methyl 4-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-phenyl-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1-c1ccccc1.
What is the InChIKey of methyl 4-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is VVOAFSOUPLXGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-11(14)10-9(7-12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13).
What are the key properties of methyl 4-phenyl-1H-pyrazole-5-carboxylate?
methyl 4-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 202.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 15584544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).