methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate

C12H12N2O3 — CID 67453633

IUPACmethyl (3-methyl-1-phenylpyrazol-4-yl) carbonate
SMILESCOC(=O)Oc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C12H12N2O3/c1-9-11(17-12(15)16-2)8-14(13-9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyNYSUXWWSAWLXQW-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.33
Rot. Bonds2

About methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate

methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate (PubChem CID 67453633) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate.

Molecular Properties

Compound Namemethyl (3-methyl-1-phenylpyrazol-4-yl) carbonate
PubChem CID67453633
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl (3-methyl-1-phenylpyrazol-4-yl) carbonate
SMILESCOC(=O)Oc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C12H12N2O3/c1-9-11(17-12(15)16-2)8-14(13-9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyNYSUXWWSAWLXQW-UHFFFAOYSA-N
XLogP2.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate?
The IUPAC name of methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate (CID 67453633) is methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate.
What is the SMILES notation for methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate?
The canonical SMILES for methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate is COC(=O)Oc1cn(-c2ccccc2)nc1C.
What is the InChIKey of methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate?
The InChIKey is NYSUXWWSAWLXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9-11(17-12(15)16-2)8-14(13-9)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate?
methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate has a molecular weight of 232.24 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate is sourced from PubChem (CID 67453633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).