3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid

C9H11F3N2O2 — CID 116817549

IUPAC3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(3-4-7(15)16)8(9(10,11)12)13-14(5)2/h3-4H2,1-2H3,(H,15,16)
InChIKeyIMNKRROFDSNFAH-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.76
Rot. Bonds3

About 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid

3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid (PubChem CID 116817549) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid
PubChem CID116817549
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(3-4-7(15)16)8(9(10,11)12)13-14(5)2/h3-4H2,1-2H3,(H,15,16)
InChIKeyIMNKRROFDSNFAH-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 3157816
3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 1084875
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-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005992
3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
CID 25323871
2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
CID 47002204
2-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 50987849
3-[1-(ethoxymethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-methylpropanoic acid
CID 121553718
Ethyl 2,3-dichloro-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 22380984
Methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 22380986

Frequently Asked Questions

What is the IUPAC name of 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid (CID 116817549) is 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)c(C(F)(F)F)nn1C.
What is the InChIKey of 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The InChIKey is IMNKRROFDSNFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-6(3-4-7(15)16)8(9(10,11)12)13-14(5)2/h3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid has a molecular weight of 236.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 116817549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).