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

C14H16N2O2 — CID 3350092

IUPAC3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyYKSQTHUPPONYBR-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.07
Rot. Bonds2

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

3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 3350092) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID3350092
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyYKSQTHUPPONYBR-UHFFFAOYSA-N
XLogP3.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid (CID 3350092) is 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid is CC(C)(C)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is YKSQTHUPPONYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 3350092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).