3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid

C13H12ClN3O3 — CID 107047376

IUPAC3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid
SMILESCC(C(=O)Nc1c(Cl)cccc1C(=O)O)n1cccn1
InChIInChI=1S/C13H12ClN3O3/c1-8(17-7-3-6-15-17)12(18)16-11-9(13(19)20)4-2-5-10(11)14/h2-8H,1H3,(H,16,18)(H,19,20)
InChIKeyKJVCGGSQEYTGOM-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.43
Rot. Bonds4

About 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid

3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid (PubChem CID 107047376) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid
PubChem CID107047376
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid
SMILESCC(C(=O)Nc1c(Cl)cccc1C(=O)O)n1cccn1
InChIInChI=1S/C13H12ClN3O3/c1-8(17-7-3-6-15-17)12(18)16-11-9(13(19)20)4-2-5-10(11)14/h2-8H,1H3,(H,16,18)(H,19,20)
InChIKeyKJVCGGSQEYTGOM-UHFFFAOYSA-N
XLogP2.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid?
The IUPAC name of 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid (CID 107047376) is 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid.
What is the SMILES notation for 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid?
The canonical SMILES for 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid is CC(C(=O)Nc1c(Cl)cccc1C(=O)O)n1cccn1.
What is the InChIKey of 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid?
The InChIKey is KJVCGGSQEYTGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-8(17-7-3-6-15-17)12(18)16-11-9(13(19)20)4-2-5-10(11)14/h2-8H,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid?
3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid has a molecular weight of 293.71 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-pyrazol-1-ylpropanoylamino)benzoic acid is sourced from PubChem (CID 107047376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).