methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate

C11H17FN2O2 — CID 163433069

IUPACmethyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate
SMILESCCC(F)C(C(=O)OC)c1cn(C)nc1C
InChIInChI=1S/C11H17FN2O2/c1-5-9(12)10(11(15)16-4)8-6-14(3)13-7(8)2/h6,9-10H,5H2,1-4H3
InChIKeyASDSTNARIQAUGQ-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate

methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate (PubChem CID 163433069) has the molecular formula C11H17FN2O2 and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate
PubChem CID163433069
Molecular FormulaC11H17FN2O2
Molecular Weight228.27 g/mol
Exact Mass228.13
IUPAC Namemethyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate
SMILESCCC(F)C(C(=O)OC)c1cn(C)nc1C
InChIInChI=1S/C11H17FN2O2/c1-5-9(12)10(11(15)16-4)8-6-14(3)13-7(8)2/h6,9-10H,5H2,1-4H3
InChIKeyASDSTNARIQAUGQ-UHFFFAOYSA-N
XLogP1.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 49879438
2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59229531
2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carboxylic acid
CID 83906436
2-(5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 154828514
2-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]propanoic acid
CID 155937641
2-[1-(2-Hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66937928
2-[1-(2-Hydroxyethyl)-5-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66938138
2-[4-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]propanoic acid
CID 67529763
2-[4-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
CID 67531308
Methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate
CID 89173848
Methyl 2-[4-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate
CID 90772146
Methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate
CID 91530366

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate?
The IUPAC name of methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate (CID 163433069) is methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate.
What is the SMILES notation for methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate?
The canonical SMILES for methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate is CCC(F)C(C(=O)OC)c1cn(C)nc1C.
What is the InChIKey of methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate?
The InChIKey is ASDSTNARIQAUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2/c1-5-9(12)10(11(15)16-4)8-6-14(3)13-7(8)2/h6,9-10H,5H2,1-4H3.
What are the key properties of methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate?
methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate has a molecular weight of 228.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate is sourced from PubChem (CID 163433069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).