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

C24H30F6N4O4 — CID 87717549

IUPAC1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCCC2)c1C(F)(F)F.O=C(O)c1cnn(C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2.C11H13F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9;12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h8-9H,2-7H2,1H3;6-7H,1-5H2,(H,17,18)
InChIKeyLLLCWOFEEFUNSI-UHFFFAOYSA-N
MW552.52 g/mol
LogP6.69
Rot. Bonds5

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

1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 87717549) has the molecular formula C24H30F6N4O4 and a molecular weight of 552.52 g/mol. Its IUPAC name is 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID87717549
Molecular FormulaC24H30F6N4O4
Molecular Weight552.52 g/mol
Exact Mass552.22
IUPAC Name1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCCC2)c1C(F)(F)F.O=C(O)c1cnn(C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2.C11H13F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9;12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h8-9H,2-7H2,1H3;6-7H,1-5H2,(H,17,18)
InChIKeyLLLCWOFEEFUNSI-UHFFFAOYSA-N
XLogP6.69
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 87717549) is 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCCC2)c1C(F)(F)F.O=C(O)c1cnn(C2CCCCC2)c1C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is LLLCWOFEEFUNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2.C11H13F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9;12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h8-9H,2-7H2,1H3;6-7H,1-5H2,(H,17,18).
What are the key properties of 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 552.52 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 87717549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).