1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid

C18H22F3N3O2 — CID 146285935

IUPAC1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid
SMILESCCc1cc(CC(C)C(F)(F)F)ncc1-c1c(C)c(C(=O)O)nn1CC
InChIInChI=1S/C18H22F3N3O2/c1-5-12-8-13(7-10(3)18(19,20)21)22-9-14(12)16-11(4)15(17(25)26)23-24(16)6-2/h8-10H,5-7H2,1-4H3,(H,25,26)
InChIKeyYDLHBMRCJBJBRN-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.27
Rot. Bonds6

About 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid

1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid (PubChem CID 146285935) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid
PubChem CID146285935
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid
SMILESCCc1cc(CC(C)C(F)(F)F)ncc1-c1c(C)c(C(=O)O)nn1CC
InChIInChI=1S/C18H22F3N3O2/c1-5-12-8-13(7-10(3)18(19,20)21)22-9-14(12)16-11(4)15(17(25)26)23-24(16)6-2/h8-10H,5-7H2,1-4H3,(H,25,26)
InChIKeyYDLHBMRCJBJBRN-UHFFFAOYSA-N
XLogP4.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid (CID 146285935) is 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid is CCc1cc(CC(C)C(F)(F)F)ncc1-c1c(C)c(C(=O)O)nn1CC.
What is the InChIKey of 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is YDLHBMRCJBJBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-5-12-8-13(7-10(3)18(19,20)21)22-9-14(12)16-11(4)15(17(25)26)23-24(16)6-2/h8-10H,5-7H2,1-4H3,(H,25,26).
What are the key properties of 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid?
1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 369.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-ethyl-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 146285935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).