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

C21H25N3O2 — CID 135779227

IUPAC4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1C(C)C
InChIInChI=1S/C21H25N3O2/c1-13(2)11-17-12-20(23-24(17)14(3)4)19-10-9-18(22-19)15-5-7-16(8-6-15)21(25)26/h5-10,12-14,22H,11H2,1-4H3,(H,25,26)
InChIKeyPREJHXIKXQMOTA-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.02
Rot. Bonds6

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

4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid (PubChem CID 135779227) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
PubChem CID135779227
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1C(C)C
InChIInChI=1S/C21H25N3O2/c1-13(2)11-17-12-20(23-24(17)14(3)4)19-10-9-18(22-19)15-5-7-16(8-6-15)21(25)26/h5-10,12-14,22H,11H2,1-4H3,(H,25,26)
InChIKeyPREJHXIKXQMOTA-UHFFFAOYSA-N
XLogP5.02
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid (CID 135779227) is 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid is CC(C)Cc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1C(C)C.
What is the InChIKey of 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is PREJHXIKXQMOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13(2)11-17-12-20(23-24(17)14(3)4)19-10-9-18(22-19)15-5-7-16(8-6-15)21(25)26/h5-10,12-14,22H,11H2,1-4H3,(H,25,26).
What are the key properties of 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 351.45 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(2-methylpropyl)-1-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 135779227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).