3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid

C10H13F3N2O2 — CID 112671150

IUPAC3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid
SMILESCCc1nn(C)cc1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-3-8-6(5-15(2)14-8)7(4-9(16)17)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,16,17)
InChIKeyRMGYGSDFTCYTJZ-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.10
Rot. Bonds4

About 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid

3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 112671150) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid
PubChem CID112671150
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid
SMILESCCc1nn(C)cc1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-3-8-6(5-15(2)14-8)7(4-9(16)17)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,16,17)
InChIKeyRMGYGSDFTCYTJZ-UHFFFAOYSA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 124602659
2-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 129321797
1-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 83414588
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
3-(1,3-dimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19623161
2-methyl-4,5,6,7-tetrahydro-2H-indazole-7-carboxylic acid
CID 83875405
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 124745805
2-amino-3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid dihydrochloride
CID 137964460
2-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]propanoic acid
CID 155937641
[4-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetic acid
CID 67528936

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid (CID 112671150) is 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid is CCc1nn(C)cc1C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is RMGYGSDFTCYTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-3-8-6(5-15(2)14-8)7(4-9(16)17)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid?
3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 112671150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).