2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid

C16H11Cl2N3O2 — CID 153457693

IUPAC2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccn[nH]2)cc1Cl
InChIInChI=1S/C16H11Cl2N3O2/c17-11-7-9(13-5-6-19-21-13)8-12(18)15(11)20-14-4-2-1-3-10(14)16(22)23/h1-8,20H,(H,19,21)(H,22,23)
InChIKeyKFXAVIGEKORJKM-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.83
Rot. Bonds4

About 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid

2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid (PubChem CID 153457693) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid
PubChem CID153457693
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC Name2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccn[nH]2)cc1Cl
InChIInChI=1S/C16H11Cl2N3O2/c17-11-7-9(13-5-6-19-21-13)8-12(18)15(11)20-14-4-2-1-3-10(14)16(22)23/h1-8,20H,(H,19,21)(H,22,23)
InChIKeyKFXAVIGEKORJKM-UHFFFAOYSA-N
XLogP4.83
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid?
The IUPAC name of 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid (CID 153457693) is 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid?
The canonical SMILES for 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid is O=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccn[nH]2)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid?
The InChIKey is KFXAVIGEKORJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c17-11-7-9(13-5-6-19-21-13)8-12(18)15(11)20-14-4-2-1-3-10(14)16(22)23/h1-8,20H,(H,19,21)(H,22,23).
What are the key properties of 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid?
2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid has a molecular weight of 348.19 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid is sourced from PubChem (CID 153457693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).