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

C21H25N3O2 — CID 135409525

IUPAC4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1C(C)(C)C
InChIInChI=1S/C21H25N3O2/c1-13(2)19-12-18(23-24(19)21(3,4)5)17-11-10-16(22-17)14-6-8-15(9-7-14)20(25)26/h6-13,22H,1-5H3,(H,25,26)
InChIKeyHEFXSNXDECKUGK-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.12
Rot. Bonds4

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

4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 135409525) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID135409525
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1C(C)(C)C
InChIInChI=1S/C21H25N3O2/c1-13(2)19-12-18(23-24(19)21(3,4)5)17-11-10-16(22-17)14-6-8-15(9-7-14)20(25)26/h6-13,22H,1-5H3,(H,25,26)
InChIKeyHEFXSNXDECKUGK-UHFFFAOYSA-N
XLogP5.12
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid (CID 135409525) is 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid is CC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1C(C)(C)C.
What is the InChIKey of 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is HEFXSNXDECKUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13(2)19-12-18(23-24(19)21(3,4)5)17-11-10-16(22-17)14-6-8-15(9-7-14)20(25)26/h6-13,22H,1-5H3,(H,25,26).
What are the key properties of 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 351.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 135409525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).