(3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid

C10H13F3N2O2 — CID 95022416

IUPAC(3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
SMILESCc1nn(C)c(C)c1[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-5-9(6(2)15(3)14-5)7(4-8(16)17)10(11,12)13/h7H,4H2,1-3H3,(H,16,17)/t7-/m1/s1
InChIKeyBHMTWQDZLMOZGV-SSDOTTSWSA-N
MW250.22 g/mol
LogP2.16
Rot. Bonds3

About (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid

(3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid (PubChem CID 95022416) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
PubChem CID95022416
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name(3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
SMILESCc1nn(C)c(C)c1[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-5-9(6(2)15(3)14-5)7(4-8(16)17)10(11,12)13/h7H,4H2,1-3H3,(H,16,17)/t7-/m1/s1
InChIKeyBHMTWQDZLMOZGV-SSDOTTSWSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.16
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-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
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
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
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
2-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 50987849
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
Methyl 2,3-dichloro-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 22380987
Ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 22380995

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The IUPAC name of (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid (CID 95022416) is (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid is Cc1nn(C)c(C)c1[C@@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The InChIKey is BHMTWQDZLMOZGV-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-5-9(6(2)15(3)14-5)7(4-8(16)17)10(11,12)13/h7H,4H2,1-3H3,(H,16,17)/t7-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
(3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 95022416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).