methyl 5-methyl-1-phenylpyrazole-4-carboxylate

C12H12N2O2 — CID 827526

IUPACmethyl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C12H12N2O2/c1-9-11(12(15)16-2)8-13-14(9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyQABZRJJIDFDUTP-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.97
Rot. Bonds2

About methyl 5-methyl-1-phenylpyrazole-4-carboxylate

methyl 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 827526) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID827526
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C12H12N2O2/c1-9-11(12(15)16-2)8-13-14(9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyQABZRJJIDFDUTP-UHFFFAOYSA-N
XLogP1.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-phenylpyrazole-4-carboxylate (CID 827526) is methyl 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1C.
What is the InChIKey of methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is QABZRJJIDFDUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-11(12(15)16-2)8-13-14(9)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
methyl 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 827526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).