methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate

C25H28N4O4 — CID 159063706

IUPACmethane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate
SMILESC.COC(=O)c1cc(-c2ccccc2)n(C)n1.COC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/2C12H12N2O2.CH4/c1-14-11(9-6-4-3-5-7-9)8-10(13-14)12(15)16-2;1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;/h2*3-8H,1-2H3;1H4
InChIKeyJYUCDRWNSNBVIH-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.38
Rot. Bonds4

About methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate

methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate (PubChem CID 159063706) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate
PubChem CID159063706
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namemethane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate
SMILESC.COC(=O)c1cc(-c2ccccc2)n(C)n1.COC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/2C12H12N2O2.CH4/c1-14-11(9-6-4-3-5-7-9)8-10(13-14)12(15)16-2;1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;/h2*3-8H,1-2H3;1H4
InChIKeyJYUCDRWNSNBVIH-UHFFFAOYSA-N
XLogP4.38
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate 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

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
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl benzoate
CID 660944
ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
CID 10258828
ethyl 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 14971689
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
Ethyl 4-(1-methylindazol-3-yl)benzoate
CID 44451627
3-Tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid
CID 162671900
dimethyl 1,3-diphenyl-1H-pyrazole-4,5-dicarboxylate
CID 796636

Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate?
The IUPAC name of methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate (CID 159063706) is methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate is C.COC(=O)c1cc(-c2ccccc2)n(C)n1.COC(=O)c1cc(-c2ccccc2)nn1C.
What is the InChIKey of methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate?
The InChIKey is JYUCDRWNSNBVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2O2.CH4/c1-14-11(9-6-4-3-5-7-9)8-10(13-14)12(15)16-2;1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;/h2*3-8H,1-2H3;1H4.
What are the key properties of methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate?
methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 159063706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).