4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid

C24H29N3O3 — CID 141493666

IUPAC4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid
SMILESCN(C)CCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C(C)(C)C
InChIInChI=1S/C24H29N3O3/c1-24(2,3)19-14-18(10-11-22(19)30-13-12-27(4)5)21-15-20(25-26-21)16-6-8-17(9-7-16)23(28)29/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)(H,28,29)
InChIKeyIWHRFCCIPLWAGX-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.68
Rot. Bonds7

About 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid

4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid (PubChem CID 141493666) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid
PubChem CID141493666
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid
SMILESCN(C)CCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C(C)(C)C
InChIInChI=1S/C24H29N3O3/c1-24(2,3)19-14-18(10-11-22(19)30-13-12-27(4)5)21-15-20(25-26-21)16-6-8-17(9-7-16)23(28)29/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)(H,28,29)
InChIKeyIWHRFCCIPLWAGX-UHFFFAOYSA-N
XLogP4.68
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid (CID 141493666) is 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid is CN(C)CCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid?
The InChIKey is IWHRFCCIPLWAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-24(2,3)19-14-18(10-11-22(19)30-13-12-27(4)5)21-15-20(25-26-21)16-6-8-17(9-7-16)23(28)29/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)(H,28,29).
What are the key properties of 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid?
4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 141493666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).