methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate

C13H14N2O2 — CID 22831861

IUPACmethyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-9-11(13(16)17-3)12(15(2)14-9)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyBNIMDQALCRHBPJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.18
Rot. Bonds2

About methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate

methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate (PubChem CID 22831861) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
PubChem CID22831861
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-9-11(13(16)17-3)12(15(2)14-9)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyBNIMDQALCRHBPJ-UHFFFAOYSA-N
XLogP2.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate (CID 22831861) is methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate is COC(=O)c1c(C)nn(C)c1-c1ccccc1.
What is the InChIKey of methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate?
The InChIKey is BNIMDQALCRHBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-11(13(16)17-3)12(15(2)14-9)10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate?
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 22831861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).