2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid

C24H21N3O2 — CID 23174500

IUPAC2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1-c1ccccc1C(=O)O
InChIInChI=1S/C24H21N3O2/c1-16-14-18(25-22-12-13-27(26-22)19-8-4-3-5-9-19)15-17(2)23(16)20-10-6-7-11-21(20)24(28)29/h3-15H,1-2H3,(H,25,26)(H,28,29)
InChIKeyXTPCYKYNCSFAFI-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.60
Rot. Bonds5

About 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid

2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid (PubChem CID 23174500) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid
PubChem CID23174500
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1-c1ccccc1C(=O)O
InChIInChI=1S/C24H21N3O2/c1-16-14-18(25-22-12-13-27(26-22)19-8-4-3-5-9-19)15-17(2)23(16)20-10-6-7-11-21(20)24(28)29/h3-15H,1-2H3,(H,25,26)(H,28,29)
InChIKeyXTPCYKYNCSFAFI-UHFFFAOYSA-N
XLogP5.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid (CID 23174500) is 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid is Cc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid?
The InChIKey is XTPCYKYNCSFAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16-14-18(25-22-12-13-27(26-22)19-8-4-3-5-9-19)15-17(2)23(16)20-10-6-7-11-21(20)24(28)29/h3-15H,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid?
2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 23174500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).