5-tert-butyl-1-phenylpyrazole-3-carboxylic acid

C14H16N2O2 — CID 611222

IUPAC5-tert-butyl-1-phenylpyrazole-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)nn1-c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)12-9-11(13(17)18)15-16(12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
InChIKeyCBLDQVQVGAYZED-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.87
Rot. Bonds2

About 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid

5-tert-butyl-1-phenylpyrazole-3-carboxylic acid (PubChem CID 611222) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-phenylpyrazole-3-carboxylic acid
PubChem CID611222
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name5-tert-butyl-1-phenylpyrazole-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)nn1-c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)12-9-11(13(17)18)15-16(12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
InChIKeyCBLDQVQVGAYZED-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 698388
1-Phenyl-1H-pyrazole-5-carboxylic acid
CID 237056
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
3-tert-Butyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 611223
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 2525984

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid (CID 611222) is 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid is CC(C)(C)c1cc(C(=O)O)nn1-c1ccccc1.
What is the InChIKey of 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is CBLDQVQVGAYZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)12-9-11(13(17)18)15-16(12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18).
What are the key properties of 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid?
5-tert-butyl-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 611222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).