4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid

C13H13FN4O3 — CID 61461761

IUPAC4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCn1cccn1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H13FN4O3/c14-10-3-2-9(12(19)20)8-11(10)17-13(21)15-5-7-18-6-1-4-16-18/h1-4,6,8H,5,7H2,(H,19,20)(H2,15,17,21)
InChIKeyPFRAEPHHKHKLLO-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.54
Rot. Bonds5

About 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid

4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid (PubChem CID 61461761) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
PubChem CID61461761
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCn1cccn1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H13FN4O3/c14-10-3-2-9(12(19)20)8-11(10)17-13(21)15-5-7-18-6-1-4-16-18/h1-4,6,8H,5,7H2,(H,19,20)(H2,15,17,21)
InChIKeyPFRAEPHHKHKLLO-UHFFFAOYSA-N
XLogP1.54
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47199081
2-[2-(2-pyrazol-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 62535953
5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 62073502
1-phenyl-3-(2-pyrazol-1-ylethyl)urea
CID 110747699
4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480302
1-naphthalen-1-yl-3-(2-pyrazol-1-ylethyl)urea
CID 19589685
1-(5-fluoro-2-pyridinyl)-3-(2-pyrazol-1-ylethyl)urea
CID 99599215
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106404110
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461235
1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea
CID 86800373

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid (CID 61461761) is 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid is O=C(NCCn1cccn1)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The InChIKey is PFRAEPHHKHKLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c14-10-3-2-9(12(19)20)8-11(10)17-13(21)15-5-7-18-6-1-4-16-18/h1-4,6,8H,5,7H2,(H,19,20)(H2,15,17,21).
What are the key properties of 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid has a molecular weight of 292.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61461761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).