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

C13H14N2O3 — CID 47118840

IUPAC(2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate
SMILESCOc1cc(C)ccc1OC(=O)c1cnn(C)c1
InChIInChI=1S/C13H14N2O3/c1-9-4-5-11(12(6-9)17-3)18-13(16)10-7-14-15(2)8-10/h4-8H,1-3H3
InChIKeyRCJDBGGQWBKICO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.96
Rot. Bonds3

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

(2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate (PubChem CID 47118840) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate
PubChem CID47118840
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate
SMILESCOc1cc(C)ccc1OC(=O)c1cnn(C)c1
InChIInChI=1S/C13H14N2O3/c1-9-4-5-11(12(6-9)17-3)18-13(16)10-7-14-15(2)8-10/h4-8H,1-3H3
InChIKeyRCJDBGGQWBKICO-UHFFFAOYSA-N
XLogP1.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(6-methoxyisoquinolin-7-yl) 1-methylpyrazole-4-carboxylate
CID 75517647
(2-methylphenyl) 1-methylpyrazole-4-carboxylate
CID 78817311
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
(2-methoxy-4-methylphenyl) 4-(difluoromethoxy)benzoate
CID 78780409
[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate
CID 86819167
4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
CID 95732758
N-(3-chloro-4-methoxyphenyl)-N,1-dimethylpyrazole-4-carboxamide
CID 71920533
(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
CID 46546914
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 78865045
(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963931
(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate?
The IUPAC name of (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate (CID 47118840) is (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate is COc1cc(C)ccc1OC(=O)c1cnn(C)c1.
What is the InChIKey of (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate?
The InChIKey is RCJDBGGQWBKICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-4-5-11(12(6-9)17-3)18-13(16)10-7-14-15(2)8-10/h4-8H,1-3H3.
What are the key properties of (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate?
(2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 47118840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).