5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid

C13H15ClN4O2 — CID 107196634

IUPAC5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid
SMILESNc1cc(Cl)c(NCCCn2cccn2)c(C(=O)O)c1
InChIInChI=1S/C13H15ClN4O2/c14-11-8-9(15)7-10(13(19)20)12(11)16-3-1-5-18-6-2-4-17-18/h2,4,6-8,16H,1,3,5,15H2,(H,19,20)
InChIKeyJOYFUKIOEMEWCT-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.32
Rot. Bonds6

About 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid

5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid (PubChem CID 107196634) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid
PubChem CID107196634
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid
SMILESNc1cc(Cl)c(NCCCn2cccn2)c(C(=O)O)c1
InChIInChI=1S/C13H15ClN4O2/c14-11-8-9(15)7-10(13(19)20)12(11)16-3-1-5-18-6-2-4-17-18/h2,4,6-8,16H,1,3,5,15H2,(H,19,20)
InChIKeyJOYFUKIOEMEWCT-UHFFFAOYSA-N
XLogP2.32
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-nitro-2-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107190315
3-(3-pyrazol-1-ylpropylamino)pyrazine-2-carboxylic acid
CID 113413256
5-amino-3-chloro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106341908
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
CID 107196157
4-amino-2-chloro-N-(2-pyrazol-1-ylethyl)benzamide
CID 54951477
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-(3-phenylpropylamino)benzamide
CID 107194330
4-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine
CID 23104821
5-amino-2-(2-pyrazol-1-ylethylamino)pyridine-3-carboxamide
CID 54951840
2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid
CID 106700408
5-amino-3-chloro-2-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzoic acid
CID 107195950
6-N-(3-pyrazol-1-ylpropyl)pyridine-2,3,6-triamine
CID 113412388

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid (CID 107196634) is 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid is Nc1cc(Cl)c(NCCCn2cccn2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid?
The InChIKey is JOYFUKIOEMEWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-11-8-9(15)7-10(13(19)20)12(11)16-3-1-5-18-6-2-4-17-18/h2,4,6-8,16H,1,3,5,15H2,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid?
5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid has a molecular weight of 294.74 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid is sourced from PubChem (CID 107196634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).