2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid

C13H18FN3O3 — CID 167851622

IUPAC2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid
SMILESCc1cnn(CCC(=O)N2CCC(C(F)C(=O)O)C2)c1
InChIInChI=1S/C13H18FN3O3/c1-9-6-15-17(7-9)5-3-11(18)16-4-2-10(8-16)12(14)13(19)20/h6-7,10,12H,2-5,8H2,1H3,(H,19,20)
InChIKeyZMXWDCWXTRQGLN-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.85
Rot. Bonds5

About 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid

2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 167851622) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid
PubChem CID167851622
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid
SMILESCc1cnn(CCC(=O)N2CCC(C(F)C(=O)O)C2)c1
InChIInChI=1S/C13H18FN3O3/c1-9-6-15-17(7-9)5-3-11(18)16-4-2-10(8-16)12(14)13(19)20/h6-7,10,12H,2-5,8H2,1H3,(H,19,20)
InChIKeyZMXWDCWXTRQGLN-UHFFFAOYSA-N
XLogP0.85
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 63379700
(3aS*,7aR*)-5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70776662
1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72923455
1-(1-Tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258103
3-Fluoro-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258546
3-Fluoro-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258768
1-(1-Ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259035
3-Fluoro-1-(1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529730
(3S,4S)-1-(1-methylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949133
(3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949255
(3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950535
(3S,4S)-1-(1-propylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121933570

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid (CID 167851622) is 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid is Cc1cnn(CCC(=O)N2CCC(C(F)C(=O)O)C2)c1.
What is the InChIKey of 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is ZMXWDCWXTRQGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-9-6-15-17(7-9)5-3-11(18)16-4-2-10(8-16)12(14)13(19)20/h6-7,10,12H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid?
2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 283.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 167851622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).