3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid

C8H10F2N2O2 — CID 122171540

IUPAC3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid
SMILESCc1cn(CCC(=O)O)nc1C(F)F
InChIInChI=1S/C8H10F2N2O2/c1-5-4-12(3-2-6(13)14)11-7(5)8(9)10/h4,8H,2-3H2,1H3,(H,13,14)
InChIKeyIFWHJEZNCSMOEK-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.60
Rot. Bonds4

About 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid

3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid (PubChem CID 122171540) has the molecular formula C8H10F2N2O2 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid
PubChem CID122171540
Molecular FormulaC8H10F2N2O2
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid
SMILESCc1cn(CCC(=O)O)nc1C(F)F
InChIInChI=1S/C8H10F2N2O2/c1-5-4-12(3-2-6(13)14)11-7(5)8(9)10/h4,8H,2-3H2,1H3,(H,13,14)
InChIKeyIFWHJEZNCSMOEK-UHFFFAOYSA-N
XLogP1.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 18983008
3-(5-Methyl-1H-pyrazol-1-yl)propanoic acid
CID 814994
2-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
CID 3137773
3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
CID 776840
3-(4-Formyl-5-methyl-pyrazol-1-yl)-propionic acid
CID 719078
3-(4-iodo-3-methyl-1H-pyrazol-1-yl)propanoic acid
CID 17024701
3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 14329434
1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 18996921
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 19622823
5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 22228125
1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 47002911
1-(2,2-difluoroethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 64450735

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid (CID 122171540) is 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid is Cc1cn(CCC(=O)O)nc1C(F)F.
What is the InChIKey of 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid?
The InChIKey is IFWHJEZNCSMOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2/c1-5-4-12(3-2-6(13)14)11-7(5)8(9)10/h4,8H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid?
3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 122171540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).