1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate

C22H26F6N4O4 — CID 87717636

IUPAC1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCC2)c1C(F)(F)F.O=C(O)c1cnn(C2CCCC2)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2.C10H11F3N2O2/c1-2-19-11(18)9-7-16-17(8-5-3-4-6-8)10(9)12(13,14)15;11-10(12,13)8-7(9(16)17)5-14-15(8)6-3-1-2-4-6/h7-8H,2-6H2,1H3;5-6H,1-4H2,(H,16,17)
InChIKeyWQUXUOAUEIYRFT-UHFFFAOYSA-N
MW524.46 g/mol
LogP5.91
Rot. Bonds5

About 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate

1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 87717636) has the molecular formula C22H26F6N4O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID87717636
Molecular FormulaC22H26F6N4O4
Molecular Weight524.46 g/mol
Exact Mass524.19
IUPAC Name1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCC2)c1C(F)(F)F.O=C(O)c1cnn(C2CCCC2)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2.C10H11F3N2O2/c1-2-19-11(18)9-7-16-17(8-5-3-4-6-8)10(9)12(13,14)15;11-10(12,13)8-7(9(16)17)5-14-15(8)6-3-1-2-4-6/h7-8H,2-6H2,1H3;5-6H,1-4H2,(H,16,17)
InChIKeyWQUXUOAUEIYRFT-UHFFFAOYSA-N
XLogP5.91
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 87717636) is 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCC2)c1C(F)(F)F.O=C(O)c1cnn(C2CCCC2)c1C(F)(F)F.
What is the InChIKey of 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is WQUXUOAUEIYRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2.C10H11F3N2O2/c1-2-19-11(18)9-7-16-17(8-5-3-4-6-8)10(9)12(13,14)15;11-10(12,13)8-7(9(16)17)5-14-15(8)6-3-1-2-4-6/h7-8H,2-6H2,1H3;5-6H,1-4H2,(H,16,17).
What are the key properties of 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 524.46 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 87717636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).