3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

C15H18N2O3 — CID 3521834

IUPAC3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C(C)(C)C
InChIInChI=1S/C15H18N2O3/c1-15(2,3)10-7-9(5-6-13(10)20-4)11-8-12(14(18)19)17-16-11/h5-8H,1-4H3,(H,16,17)(H,18,19)
InChIKeyVSRGSNBYNPMOGN-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.08
Rot. Bonds3

About 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 3521834) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID3521834
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C(C)(C)C
InChIInChI=1S/C15H18N2O3/c1-15(2,3)10-7-9(5-6-13(10)20-4)11-8-12(14(18)19)17-16-11/h5-8H,1-4H3,(H,16,17)(H,18,19)
InChIKeyVSRGSNBYNPMOGN-UHFFFAOYSA-N
XLogP3.08
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117465866
3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117378384
3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 4559405
3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117465686
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419215
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid
CID 141493691
3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495839

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 3521834) is 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is VSRGSNBYNPMOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,3)10-7-9(5-6-13(10)20-4)11-8-12(14(18)19)17-16-11/h5-8H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 3521834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).