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

C10H10F6N2O2 — CID 83957756

IUPAC3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid
SMILESCC(CC(=O)O)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C10H10F6N2O2/c1-4(3-5(19)20)6-7(9(11,12)13)17-18(2)8(6)10(14,15)16/h4H,3H2,1-2H3,(H,19,20)
InChIKeyKBGZIWGJMMWTRO-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.04
Rot. Bonds3

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

3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid (PubChem CID 83957756) has the molecular formula C10H10F6N2O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid
PubChem CID83957756
Molecular FormulaC10H10F6N2O2
Molecular Weight304.19 g/mol
Exact Mass304.06
IUPAC Name3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid
SMILESCC(CC(=O)O)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C10H10F6N2O2/c1-4(3-5(19)20)6-7(9(11,12)13)17-18(2)8(6)10(14,15)16/h4H,3H2,1-2H3,(H,19,20)
InChIKeyKBGZIWGJMMWTRO-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.04
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]butanoic acid?
The IUPAC name of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid (CID 83957756) is 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid.
What is the SMILES notation for 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid?
The canonical SMILES for 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid is CC(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]butanoic acid?
The InChIKey is KBGZIWGJMMWTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6N2O2/c1-4(3-5(19)20)6-7(9(11,12)13)17-18(2)8(6)10(14,15)16/h4H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid?
3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butanoic acid has a molecular weight of 304.19 g/mol, XLogP of 3.04, 3 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]butanoic acid is sourced from PubChem (CID 83957756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).