3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C9H11F3N2O2 — CID 43670354

IUPAC3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(C)C(C(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-5(2)7(8(15)16)14-4-3-6(13-14)9(10,11)12/h3-5,7H,1-2H3,(H,15,16)
InChIKeyLEVNIDPIIOTYHJ-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.18
Rot. Bonds3

About 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 43670354) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID43670354
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(C)C(C(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-5(2)7(8(15)16)14-4-3-6(13-14)9(10,11)12/h3-5,7H,1-2H3,(H,15,16)
InChIKeyLEVNIDPIIOTYHJ-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methyl-1H-pyrazol-1-yl)propanoic acid
CID 6485706
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 2060883
2-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
CID 3137773
(5-methyl-1H-pyrazol-1-yl)acetic acid
CID 7018400
Ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 2064143
2-(3-methyl-1H-pyrazol-1-yl)acetic acid
CID 5012329
5-(Trifluoromethyl)-1H-pyrazole-1-acetic acid
CID 11127131
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 19616392
2-(3-(difluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 66015345
(5-(difluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 66971903
1-(5-methyl-1H-pyrazol-1-yl)cyclopropane-1-carboxylic acid
CID 89853669
1-(3-methyl-1H-pyrazol-1-yl)cyclopropane-1-carboxylic acid
CID 89853986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 43670354) is 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CC(C)C(C(=O)O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is LEVNIDPIIOTYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(2)7(8(15)16)14-4-3-6(13-14)9(10,11)12/h3-5,7H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 43670354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).