4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid

C25H25N3O2 — CID 135779224

IUPAC4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-n2nc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2C(C)C)c1
InChIInChI=1S/C25H25N3O2/c1-15(2)23-14-22(27-28(23)24-13-16(3)5-6-17(24)4)21-12-11-20(26-21)18-7-9-19(10-8-18)25(29)30/h5-15,26H,1-4H3,(H,29,30)
InChIKeyKLQHZZUFXJTFOZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.97
Rot. Bonds5

About 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid

4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid (PubChem CID 135779224) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
PubChem CID135779224
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-n2nc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2C(C)C)c1
InChIInChI=1S/C25H25N3O2/c1-15(2)23-14-22(27-28(23)24-13-16(3)5-6-17(24)4)21-12-11-20(26-21)18-7-9-19(10-8-18)25(29)30/h5-15,26H,1-4H3,(H,29,30)
InChIKeyKLQHZZUFXJTFOZ-UHFFFAOYSA-N
XLogP5.97
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid (CID 135779224) is 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid is Cc1ccc(C)c(-n2nc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2C(C)C)c1.
What is the InChIKey of 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is KLQHZZUFXJTFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-15(2)23-14-22(27-28(23)24-13-16(3)5-6-17(24)4)21-12-11-20(26-21)18-7-9-19(10-8-18)25(29)30/h5-15,26H,1-4H3,(H,29,30).
What are the key properties of 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 399.49 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 135779224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).