3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid

C12H9Cl2N3O3 — CID 82830477

IUPAC3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
SMILESO=C(Cc1ccn[nH]1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H9Cl2N3O3/c13-8-3-6(12(19)20)4-9(14)11(8)16-10(18)5-7-1-2-15-17-7/h1-4H,5H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyYSFMBKIMANDJKE-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.60
Rot. Bonds4

About 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid

3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid (PubChem CID 82830477) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
PubChem CID82830477
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
SMILESO=C(Cc1ccn[nH]1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H9Cl2N3O3/c13-8-3-6(12(19)20)4-9(14)11(8)16-10(18)5-7-1-2-15-17-7/h1-4H,5H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyYSFMBKIMANDJKE-UHFFFAOYSA-N
XLogP2.60
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79139290
N-(3,5-dichloro-4-hydroxyphenyl)-2-(1H-pyrazol-5-yl)acetamide
CID 75523474
5-chloro-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79140170
2-(1H-pyrazol-5-yl)acetohydrazide
CID 4196186
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
4-fluoro-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79139491
2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79139697
N-(4-acetylphenyl)-2-(1H-pyrazol-5-yl)acetamide
CID 84575732
N-tert-butyl-2-(1H-pyrazol-5-yl)acetamide
CID 79026363
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
CID 82830697
3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 82830260

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid (CID 82830477) is 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid is O=C(Cc1ccn[nH]1)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid?
The InChIKey is YSFMBKIMANDJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c13-8-3-6(12(19)20)4-9(14)11(8)16-10(18)5-7-1-2-15-17-7/h1-4H,5H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid?
3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid has a molecular weight of 314.13 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 82830477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).