4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid

C13H13FN4O3 — CID 106215507

IUPAC4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cc(C(=O)O)ccc1F)c1cn[nH]c1
InChIInChI=1S/C13H13FN4O3/c1-7(9-5-15-16-6-9)17-13(21)18-11-4-8(12(19)20)2-3-10(11)14/h2-7H,1H3,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyQDVOLCRZYSTYNF-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.13
Rot. Bonds4

About 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid

4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 106215507) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
PubChem CID106215507
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cc(C(=O)O)ccc1F)c1cn[nH]c1
InChIInChI=1S/C13H13FN4O3/c1-7(9-5-15-16-6-9)17-13(21)18-11-4-8(12(19)20)2-3-10(11)14/h2-7H,1H3,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyQDVOLCRZYSTYNF-UHFFFAOYSA-N
XLogP2.13
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
CID 106215657
4-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 103856090
4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048172
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 63996542
3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid
CID 106208660
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
2-(2-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856392
1-(3-methoxyphenyl)-3-[1-(1H-pyrazol-4-yl)ethyl]urea
CID 103853156
5-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 113339663
4-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106218102
3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114159367
2,3-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856738

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid (CID 106215507) is 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1cc(C(=O)O)ccc1F)c1cn[nH]c1.
What is the InChIKey of 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is QDVOLCRZYSTYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-7(9-5-15-16-6-9)17-13(21)18-11-4-8(12(19)20)2-3-10(11)14/h2-7H,1H3,(H,15,16)(H,19,20)(H2,17,18,21).
What are the key properties of 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid?
4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 292.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106215507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).