3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid

C8H9ClF2N2O2 — CID 135283296

IUPAC3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid
SMILESCn1cc(CCC(=O)O)c(C(F)(F)Cl)n1
InChIInChI=1S/C8H9ClF2N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyOQSLZWDDYHHVIX-UHFFFAOYSA-N
MW238.62 g/mol
LogP1.73
Rot. Bonds4

About 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid

3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid (PubChem CID 135283296) has the molecular formula C8H9ClF2N2O2 and a molecular weight of 238.62 g/mol. Its IUPAC name is 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid
PubChem CID135283296
Molecular FormulaC8H9ClF2N2O2
Molecular Weight238.62 g/mol
Exact Mass238.03
IUPAC Name3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid
SMILESCn1cc(CCC(=O)O)c(C(F)(F)Cl)n1
InChIInChI=1S/C8H9ClF2N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyOQSLZWDDYHHVIX-UHFFFAOYSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
2-amino-3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid dihydrochloride
CID 137964460
[4-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetic acid
CID 67528936
[4-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]acetic acid
CID 67530485
2-[4-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
CID 67531308
10-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]decanoic acid
CID 151496225
2-[4-(Difluoromethyl)-1-methylpyrazol-5-yl]acetic acid
CID 165140639
2-[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 168180963
Ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate
CID 168770978
1-[1-Methyl-4-(trifluoromethyl)pyrazol-3-yl]cyclopropane-1-carboxylic acid
CID 171833018

Frequently Asked Questions

What is the IUPAC name of 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid (CID 135283296) is 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid is Cn1cc(CCC(=O)O)c(C(F)(F)Cl)n1.
What is the InChIKey of 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid?
The InChIKey is OQSLZWDDYHHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid?
3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid has a molecular weight of 238.62 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 135283296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).