5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid

C10H11F3N2O3 — CID 135284077

IUPAC5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid
SMILESCn1cc(C(=O)CC(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C10H11F3N2O3/c1-15-5-6(4-14-15)8(16)2-7(3-9(17)18)10(11,12)13/h4-5,7H,2-3H2,1H3,(H,17,18)
InChIKeyFBBBWTBCAKRQMN-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.65
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid

5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid (PubChem CID 135284077) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid
PubChem CID135284077
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid
SMILESCn1cc(C(=O)CC(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C10H11F3N2O3/c1-15-5-6(4-14-15)8(16)2-7(3-9(17)18)10(11,12)13/h4-5,7H,2-3H2,1H3,(H,17,18)
InChIKeyFBBBWTBCAKRQMN-UHFFFAOYSA-N
XLogP1.65
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 63100011
3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide
CID 165457067
2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one
CID 127017336
3-amino-3-methyl-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116580990
1-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
CID 103723314
3-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82416925
2-(methylamino)-1-(1-methylpyrazol-4-yl)ethanone
CID 82595196
1-(1-methylpyrazol-4-yl)but-3-yn-1-one
CID 65195300
5-methyl-3-[[(1-methylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492256
1-(1-methylpyrazol-4-yl)-3-methylsulfanylpropan-1-one
CID 105082349
1-methyl-N-(trifluoromethyl)pyrazole-4-carboxamide
CID 91041717
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid (CID 135284077) is 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid is Cn1cc(C(=O)CC(CC(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid?
The InChIKey is FBBBWTBCAKRQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-15-5-6(4-14-15)8(16)2-7(3-9(17)18)10(11,12)13/h4-5,7H,2-3H2,1H3,(H,17,18).
What are the key properties of 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid?
5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid has a molecular weight of 264.20 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 135284077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).