ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid

C14H18F6N4O4 — CID 87696418

IUPACethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid
SMILESCCOC(=O)C1CN(C)N=C1C(F)(F)F.CN1CC(C(=O)O)C(C(F)(F)F)=N1
InChIInChI=1S/C8H11F3N2O2.C6H7F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11;1-11-2-3(5(12)13)4(10-11)6(7,8)9/h5H,3-4H2,1-2H3;3H,2H2,1H3,(H,12,13)
InChIKeyUTYUZXYQRYJNHD-UHFFFAOYSA-N
MW420.31 g/mol
LogP1.58
Rot. Bonds3

About ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid

ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid (PubChem CID 87696418) has the molecular formula C14H18F6N4O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid
PubChem CID87696418
Molecular FormulaC14H18F6N4O4
Molecular Weight420.31 g/mol
Exact Mass420.12
IUPAC Nameethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid
SMILESCCOC(=O)C1CN(C)N=C1C(F)(F)F.CN1CC(C(=O)O)C(C(F)(F)F)=N1
InChIInChI=1S/C8H11F3N2O2.C6H7F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11;1-11-2-3(5(12)13)4(10-11)6(7,8)9/h5H,3-4H2,1-2H3;3H,2H2,1H3,(H,12,13)
InChIKeyUTYUZXYQRYJNHD-UHFFFAOYSA-N
XLogP1.58
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid?
The IUPAC name of ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid (CID 87696418) is ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid is CCOC(=O)C1CN(C)N=C1C(F)(F)F.CN1CC(C(=O)O)C(C(F)(F)F)=N1.
What is the InChIKey of ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid?
The InChIKey is UTYUZXYQRYJNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2.C6H7F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11;1-11-2-3(5(12)13)4(10-11)6(7,8)9/h5H,3-4H2,1-2H3;3H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid?
ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid has a molecular weight of 420.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 87696418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).