3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid

C8H11FN2O2 — CID 83817535

IUPAC3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid
SMILESCc1[nH]ncc1C(C)(F)CC(=O)O
InChIInChI=1S/C8H11FN2O2/c1-5-6(4-10-11-5)8(2,9)3-7(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyMRBJATYUYMOGLB-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.38
Rot. Bonds3

About 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid

3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid (PubChem CID 83817535) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid
PubChem CID83817535
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid
SMILESCc1[nH]ncc1C(C)(F)CC(=O)O
InChIInChI=1S/C8H11FN2O2/c1-5-6(4-10-11-5)8(2,9)3-7(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyMRBJATYUYMOGLB-UHFFFAOYSA-N
XLogP1.38
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 776058
3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
CID 23005990
4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71607210
2-(4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
CID 82409116
2-(4-(2,2-dimethylpropyl)-1H-pyrazol-3-yl)acetic acid
CID 96622066
4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride
CID 155822215
ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
CID 67779523
2-amino-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 82662243
(2S)-2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 96886668
3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid
CID 163977237
2-[4-(difluoromethyl)-1H-pyrazol-5-yl]acetic acid
CID 165139401
4,4-difluoro-2-(5-methyl-1H-pyrazol-4-yl)butanoic acid
CID 169782603

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid?
The IUPAC name of 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid (CID 83817535) is 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid is Cc1[nH]ncc1C(C)(F)CC(=O)O.
What is the InChIKey of 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid?
The InChIKey is MRBJATYUYMOGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-5-6(4-10-11-5)8(2,9)3-7(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid?
3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid has a molecular weight of 186.19 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid is sourced from PubChem (CID 83817535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).