3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid

C9H13FN2O2 — CID 112669937

IUPAC3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
SMILESCCc1nn(C)cc1CC(F)C(=O)O
InChIInChI=1S/C9H13FN2O2/c1-3-8-6(5-12(2)11-8)4-7(10)9(13)14/h5,7H,3-4H2,1-2H3,(H,13,14)
InChIKeyBSGPDIXUHSSEQD-UHFFFAOYSA-N
MW200.21 g/mol
LogP0.95
Rot. Bonds4

About 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid

3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid (PubChem CID 112669937) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
PubChem CID112669937
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Name3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
SMILESCCc1nn(C)cc1CC(F)C(=O)O
InChIInChI=1S/C9H13FN2O2/c1-3-8-6(5-12(2)11-8)4-7(10)9(13)14/h5,7H,3-4H2,1-2H3,(H,13,14)
InChIKeyBSGPDIXUHSSEQD-UHFFFAOYSA-N
XLogP0.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.95
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
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
2-(1,4-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 67528971
3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydroisoxazole-5-carboxylic acid
CID 3235716
1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 82409133
1-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 83414588
3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 6486617
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid?
The IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid (CID 112669937) is 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid?
The canonical SMILES for 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid is CCc1nn(C)cc1CC(F)C(=O)O.
What is the InChIKey of 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid?
The InChIKey is BSGPDIXUHSSEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-3-8-6(5-12(2)11-8)4-7(10)9(13)14/h5,7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid?
3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid has a molecular weight of 200.21 g/mol, XLogP of 0.95, 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)-2-fluoropropanoic acid is sourced from PubChem (CID 112669937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).