methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid

C23H22N4O4 — CID 159173351

IUPACmethyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid
SMILESCOC(=O)c1cc(-c2ccccc2)nn1C.Cn1nc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C12H12N2O2.C11H10N2O2/c1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;1-13-10(11(14)15)7-9(12-13)8-5-3-2-4-6-8/h3-8H,1-2H3;2-7H,1H3,(H,14,15)
InChIKeyKLYVRERCZMEZTK-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.66
Rot. Bonds4

About methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid

methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid (PubChem CID 159173351) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Namemethyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid
PubChem CID159173351
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namemethyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid
SMILESCOC(=O)c1cc(-c2ccccc2)nn1C.Cn1nc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C12H12N2O2.C11H10N2O2/c1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;1-13-10(11(14)15)7-9(12-13)8-5-3-2-4-6-8/h3-8H,1-2H3;2-7H,1H3,(H,14,15)
InChIKeyKLYVRERCZMEZTK-UHFFFAOYSA-N
XLogP3.66
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Mfubinac
CID 58124744
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
2-[5-ethoxycarbonyl-3-(4-morpholin-4-ylphenyl)pyrazol-1-yl]benzoic Acid
CID 4386631
3-Tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid
CID 162671900
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 7537625
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
Methyl 1-methyl-1H-indazole-3-carboxylate
CID 13900574

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid (CID 159173351) is methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid is COC(=O)c1cc(-c2ccccc2)nn1C.Cn1nc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is KLYVRERCZMEZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C11H10N2O2/c1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;1-13-10(11(14)15)7-9(12-13)8-5-3-2-4-6-8/h3-8H,1-2H3;2-7H,1H3,(H,14,15).
What are the key properties of methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid?
methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 159173351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).