2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

C12H18F3N3O2 — CID 64707931

IUPAC2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCNC(C)(CC(C)n1cc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C12H18F3N3O2/c1-4-16-11(3,10(19)20)5-8(2)18-7-9(6-17-18)12(13,14)15/h6-8,16H,4-5H2,1-3H3,(H,19,20)
InChIKeyAEQRBBFXEQXAOL-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.31
Rot. Bonds6

About 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (PubChem CID 64707931) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
PubChem CID64707931
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCNC(C)(CC(C)n1cc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C12H18F3N3O2/c1-4-16-11(3,10(19)20)5-8(2)18-7-9(6-17-18)12(13,14)15/h6-8,16H,4-5H2,1-3H3,(H,19,20)
InChIKeyAEQRBBFXEQXAOL-UHFFFAOYSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (CID 64707931) is 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is CCNC(C)(CC(C)n1cc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The InChIKey is AEQRBBFXEQXAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-4-16-11(3,10(19)20)5-8(2)18-7-9(6-17-18)12(13,14)15/h6-8,16H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 64707931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).