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

C9H11F3N2O2 — CID 174764083

IUPAC3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-6(4-8(15)16)5-14-3-2-7(13-14)9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyNKENYVCEEBLMKP-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.01
Rot. Bonds4

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

3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 174764083) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID174764083
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-6(4-8(15)16)5-14-3-2-7(13-14)9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyNKENYVCEEBLMKP-UHFFFAOYSA-N
XLogP2.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Methyl-1H-pyrazol-1-yl)propanoic acid
CID 814994
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 2060883
2-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
CID 3137773
3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
CID 776840
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
1-(3-methyl-1H-pyrazol-1-yl)cyclopropane-1-carboxylic acid
CID 89853986
2-(4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid
CID 119055638
Methyl 2-methyl-3-(3-methylpyrazol-1-yl)propionate
CID 64467959
4-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
CID 86208018
4-[3-(Trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19620054

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 174764083) is 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CC(CC(=O)O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is NKENYVCEEBLMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6(4-8(15)16)5-14-3-2-7(13-14)9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 174764083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).