3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid

C11H12F6N2O2 — CID 83957757

IUPAC3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid
SMILESCCC(CC(=O)O)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C11H12F6N2O2/c1-3-5(4-6(20)21)7-8(10(12,13)14)18-19(2)9(7)11(15,16)17/h5H,3-4H2,1-2H3,(H,20,21)
InChIKeyUKNYSDPVMFKALJ-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.43
Rot. Bonds4

About 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid

3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid (PubChem CID 83957757) has the molecular formula C11H12F6N2O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid
PubChem CID83957757
Molecular FormulaC11H12F6N2O2
Molecular Weight318.22 g/mol
Exact Mass318.08
IUPAC Name3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid
SMILESCCC(CC(=O)O)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C11H12F6N2O2/c1-3-5(4-6(20)21)7-8(10(12,13)14)18-19(2)9(7)11(15,16)17/h5H,3-4H2,1-2H3,(H,20,21)
InChIKeyUKNYSDPVMFKALJ-UHFFFAOYSA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 3157816
3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 1084875
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005992
3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
CID 25323871
3-[1-(ethoxymethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-methylpropanoic acid
CID 121553718
Methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 22380986
2-[1,5-Diethyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 91594510
3-[3-[Chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid
CID 135283296
2-[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 168180963
3-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 50987850
4,4,4-trifluoro-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)butanoic acid
CID 63154984

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid?
The IUPAC name of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid (CID 83957757) is 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid.
What is the SMILES notation for 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid?
The canonical SMILES for 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid is CCC(CC(=O)O)c1c(C(F)(F)F)nn(C)c1C(F)(F)F.
What is the InChIKey of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid?
The InChIKey is UKNYSDPVMFKALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N2O2/c1-3-5(4-6(20)21)7-8(10(12,13)14)18-19(2)9(7)11(15,16)17/h5H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid?
3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid has a molecular weight of 318.22 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentanoic acid is sourced from PubChem (CID 83957757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).