methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate

C13H14N2O2 — CID 56693895

IUPACmethyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1c(C)c(C)nn1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-9-10(2)14-15(12(9)13(16)17-3)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyRGFAAKGTLUBHPJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.28
Rot. Bonds2

About methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate

methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate (PubChem CID 56693895) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate
PubChem CID56693895
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1c(C)c(C)nn1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-9-10(2)14-15(12(9)13(16)17-3)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyRGFAAKGTLUBHPJ-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
4-amino-3-methyl-1-phenylpyrazole-5-carboxylic acid
CID 82393477
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
methyl 4-methyl-7-oxo-6-phenylpyrazolo[1,5-d][1,2,4]triazine-3-carboxylate
CID 12948803
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
methyl 4-chloro-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743206
methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
CID 134094759

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate (CID 56693895) is methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate is COC(=O)c1c(C)c(C)nn1-c1ccccc1.
What is the InChIKey of methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate?
The InChIKey is RGFAAKGTLUBHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-10(2)14-15(12(9)13(16)17-3)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate?
methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 56693895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).