(2-methylphenyl) 1-methylpyrazole-4-carboxylate

C12H12N2O2 — CID 78817311

IUPAC(2-methylphenyl) 1-methylpyrazole-4-carboxylate
SMILESCc1ccccc1OC(=O)c1cnn(C)c1
InChIInChI=1S/C12H12N2O2/c1-9-5-3-4-6-11(9)16-12(15)10-7-13-14(2)8-10/h3-8H,1-2H3
InChIKeyJIACSYRMPWRTEY-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.95
Rot. Bonds2

About (2-methylphenyl) 1-methylpyrazole-4-carboxylate

(2-methylphenyl) 1-methylpyrazole-4-carboxylate (PubChem CID 78817311) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2-methylphenyl) 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 1-methylpyrazole-4-carboxylate
PubChem CID78817311
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(2-methylphenyl) 1-methylpyrazole-4-carboxylate
SMILESCc1ccccc1OC(=O)c1cnn(C)c1
InChIInChI=1S/C12H12N2O2/c1-9-5-3-4-6-11(9)16-12(15)10-7-13-14(2)8-10/h3-8H,1-2H3
InChIKeyJIACSYRMPWRTEY-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate
CID 47118840
4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
CID 95732758
[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate
CID 86819167
(6-methoxyisoquinolin-7-yl) 1-methylpyrazole-4-carboxylate
CID 75517647
(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
CID 46546914
(2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate
CID 3015821
(2-fluoro-3-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963984
(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 75484648
2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
CID 78829908
cyclooctyl 1-methylpyrazole-4-carboxylate
CID 78840160
(2-methylphenyl) 4-chloropyrazole-1-carboxylate
CID 171985807
(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
CID 55425804

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 1-methylpyrazole-4-carboxylate?
The IUPAC name of (2-methylphenyl) 1-methylpyrazole-4-carboxylate (CID 78817311) is (2-methylphenyl) 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-methylphenyl) 1-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-methylphenyl) 1-methylpyrazole-4-carboxylate is Cc1ccccc1OC(=O)c1cnn(C)c1.
What is the InChIKey of (2-methylphenyl) 1-methylpyrazole-4-carboxylate?
The InChIKey is JIACSYRMPWRTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-5-3-4-6-11(9)16-12(15)10-7-13-14(2)8-10/h3-8H,1-2H3.
What are the key properties of (2-methylphenyl) 1-methylpyrazole-4-carboxylate?
(2-methylphenyl) 1-methylpyrazole-4-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 78817311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).