ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate

C13H11F2N5O2 — CID 100759774

IUPACethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C)cc(C#N)n2)c1C(F)F
InChIInChI=1S/C13H11F2N5O2/c1-3-22-12(21)9-6-17-20(10(9)11(14)15)13-18-7(2)4-8(5-16)19-13/h4,6,11H,3H2,1-2H3
InChIKeyMASSZZYIJYYXRJ-UHFFFAOYSA-N
MW307.26 g/mol
LogP1.96
Rot. Bonds4

About ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate

ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 100759774) has the molecular formula C13H11F2N5O2 and a molecular weight of 307.26 g/mol. Its IUPAC name is ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID100759774
Molecular FormulaC13H11F2N5O2
Molecular Weight307.26 g/mol
Exact Mass307.09
IUPAC Nameethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C)cc(C#N)n2)c1C(F)F
InChIInChI=1S/C13H11F2N5O2/c1-3-22-12(21)9-6-17-20(10(9)11(14)15)13-18-7(2)4-8(5-16)19-13/h4,6,11H,3H2,1-2H3
InChIKeyMASSZZYIJYYXRJ-UHFFFAOYSA-N
XLogP1.96
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 663249
ethyl 1-(4,6-dimethoxy-2-pyrimidinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 850359
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazole-4-carboxylate
CID 692270
Ethyl 3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 744061
Ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 843623
Ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 903864
Methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809127
Methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809135
Methyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 757574
Ethyl 1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazole-4-carboxylate
CID 76309278
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate (CID 100759774) is ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(C)cc(C#N)n2)c1C(F)F.
What is the InChIKey of ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is MASSZZYIJYYXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O2/c1-3-22-12(21)9-6-17-20(10(9)11(14)15)13-18-7(2)4-8(5-16)19-13/h4,6,11H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 307.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyano-6-methylpyrimidin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 100759774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).