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

C13H20F3N3O2 — CID 64707521

IUPAC2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCCNC(C)(CC(C)n1cc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C13H20F3N3O2/c1-4-5-17-12(3,11(20)21)6-9(2)19-8-10(7-18-19)13(14,15)16/h7-9,17H,4-6H2,1-3H3,(H,20,21)
InChIKeyCQVSXSKAKMWDCY-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.70
Rot. Bonds7

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

2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (PubChem CID 64707521) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
PubChem CID64707521
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCCNC(C)(CC(C)n1cc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C13H20F3N3O2/c1-4-5-17-12(3,11(20)21)6-9(2)19-8-10(7-18-19)13(14,15)16/h7-9,17H,4-6H2,1-3H3,(H,20,21)
InChIKeyCQVSXSKAKMWDCY-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (CID 64707521) is 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is CCCNC(C)(CC(C)n1cc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The InChIKey is CQVSXSKAKMWDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-4-5-17-12(3,11(20)21)6-9(2)19-8-10(7-18-19)13(14,15)16/h7-9,17H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid has a molecular weight of 307.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 64707521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).