3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid

C13H13FN2O2 — CID 122240608

IUPAC3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C13H13FN2O2/c14-12-4-1-10(2-5-12)8-16-9-11(7-15-16)3-6-13(17)18/h1-2,4-5,7,9H,3,6,8H2,(H,17,18)
InChIKeyOBGVAHBOJQOQPI-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.09
Rot. Bonds5

About 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid

3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid (PubChem CID 122240608) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid
PubChem CID122240608
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C13H13FN2O2/c14-12-4-1-10(2-5-12)8-16-9-11(7-15-16)3-6-13(17)18/h1-2,4-5,7,9H,3,6,8H2,(H,17,18)
InChIKeyOBGVAHBOJQOQPI-UHFFFAOYSA-N
XLogP2.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole
CID 63278715
[1-[[4-(4-fluorophenyl)phenyl]methyl]pyrazol-4-yl]methanol
CID 166351915
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid
CID 84767566
N-ethyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 63278795
5-(1-benzylpyrazol-4-yl)-3-oxopentanamide
CID 166794222
3-(1-butylpyrazol-4-yl)propanoic acid
CID 122240441
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]piperidine-2-carboxylic acid
CID 122040486
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid (CID 122240608) is 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid is O=C(O)CCc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid?
The InChIKey is OBGVAHBOJQOQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-12-4-1-10(2-5-12)8-16-9-11(7-15-16)3-6-13(17)18/h1-2,4-5,7,9H,3,6,8H2,(H,17,18).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid?
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 122240608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).