ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate

C12H12F2N4O2 — CID 170337342

IUPACethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncccn2)nc1CC(F)F
InChIInChI=1S/C12H12F2N4O2/c1-2-20-11(19)8-7-18(12-15-4-3-5-16-12)17-9(8)6-10(13)14/h3-5,7,10H,2,6H2,1H3
InChIKeyCIGWAFCNAYRAMY-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate

ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 170337342) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate
PubChem CID170337342
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Nameethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncccn2)nc1CC(F)F
InChIInChI=1S/C12H12F2N4O2/c1-2-20-11(19)8-7-18(12-15-4-3-5-16-12)17-9(8)6-10(13)14/h3-5,7,10H,2,6H2,1H3
InChIKeyCIGWAFCNAYRAMY-UHFFFAOYSA-N
XLogP1.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-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

Ethyl 4-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 663249
2-[Methyl(2,5-dioxo-3-methyl-3-pyrroline-1-yl)amino]-4-(pentafluoroethyl)-5-pyrimidinecarboxylic acid ethyl ester
CID 44319961
Methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809127
Ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate
CID 71359425
ethyl 5-(trifluoromethyl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 25323810
1-(4,6-dimethylpyrimidin-2-yl)-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 43324259
ethyl 3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-4-carboxylate
CID 1472342
Methyl 2-(4-ethoxycarbonyl-5-propylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809124
Ethyl 7-cyclopropylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 50896509
(1-Cyclopropylcyclopropyl) 1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carboxylate
CID 84586070
Ethyl 5-(difluoromethyl)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrazole-4-carboxylate
CID 121583014
Ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 83401721

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 170337342) is ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ncccn2)nc1CC(F)F.
What is the InChIKey of ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The InChIKey is CIGWAFCNAYRAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-2-20-11(19)8-7-18(12-15-4-3-5-16-12)17-9(8)6-10(13)14/h3-5,7,10H,2,6H2,1H3.
What are the key properties of ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 282.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 170337342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).