4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid

C23H26N2O3 — CID 141493691

IUPAC4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid
SMILESCCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C(C)(C)C
InChIInChI=1S/C23H26N2O3/c1-5-12-28-21-11-10-17(13-18(21)23(2,3)4)20-14-19(24-25-20)15-6-8-16(9-7-15)22(26)27/h6-11,13-14H,5,12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyRFGAFOKQADSAPB-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.53
Rot. Bonds6

About 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid

4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid (PubChem CID 141493691) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid
PubChem CID141493691
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid
SMILESCCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C(C)(C)C
InChIInChI=1S/C23H26N2O3/c1-5-12-28-21-11-10-17(13-18(21)23(2,3)4)20-14-19(24-25-20)15-6-8-16(9-7-15)22(26)27/h6-11,13-14H,5,12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyRFGAFOKQADSAPB-UHFFFAOYSA-N
XLogP5.53
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid
CID 141493666
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3521834
4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid
CID 141493663
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
methyl (Z)-4-(3-tert-butyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82554191
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
CID 67941628
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
CID 82554192
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
4-iodo-3-propoxybenzoic acid
CID 68960644

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid (CID 141493691) is 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid is CCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C(C)(C)C.
What is the InChIKey of 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid?
The InChIKey is RFGAFOKQADSAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-5-12-28-21-11-10-17(13-18(21)23(2,3)4)20-14-19(24-25-20)15-6-8-16(9-7-15)22(26)27/h6-11,13-14H,5,12H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid?
4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 141493691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).