methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C14H10F6N4O4 — CID 2809127

IUPACmethyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncc(C(=O)OC)c(C(F)(F)F)n2)c1C(F)(F)F
InChIInChI=1S/C14H10F6N4O4/c1-3-28-11(26)7-5-22-24(9(7)14(18,19)20)12-21-4-6(10(25)27-2)8(23-12)13(15,16)17/h4-5H,3H2,1-2H3
InChIKeyDQAXNAJWDFKJQB-UHFFFAOYSA-N
MW412.25 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2809127) has the molecular formula C14H10F6N4O4 and a molecular weight of 412.25 g/mol. Its IUPAC name is methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2809127
Molecular FormulaC14H10F6N4O4
Molecular Weight412.25 g/mol
Exact Mass412.06
IUPAC Namemethyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncc(C(=O)OC)c(C(F)(F)F)n2)c1C(F)(F)F
InChIInChI=1S/C14H10F6N4O4/c1-3-28-11(26)7-5-22-24(9(7)14(18,19)20)12-21-4-6(10(25)27-2)8(23-12)13(15,16)17/h4-5H,3H2,1-2H3
InChIKeyDQAXNAJWDFKJQB-UHFFFAOYSA-N
XLogP2.66
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2737153
Ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 698967
Ethyl 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2736420
2-[Methyl(2,5-dioxo-3-methyl-3-pyrroline-1-yl)amino]-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid ethyl ester
CID 44320323
ethyl 1-(4,6-dimethoxy-2-pyrimidinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 850359
Ethyl 2-[acetyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44320324
Ethyl 2-[ethoxycarbonyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44320370
2-(2,5-Dioxo-3-methyl-3-pyrroline-1-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid ethyl ester
CID 44320524
Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2780355
Ethyl 2-[(2,5-dioxopyrrolidin-1-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44320120
Ethyl 2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44320322
Ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 22744070

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2809127) is methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnn(-c2ncc(C(=O)OC)c(C(F)(F)F)n2)c1C(F)(F)F.
What is the InChIKey of methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is DQAXNAJWDFKJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N4O4/c1-3-28-11(26)7-5-22-24(9(7)14(18,19)20)12-21-4-6(10(25)27-2)8(23-12)13(15,16)17/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 412.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2809127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).