1-tert-butyl-3-phenylpyrazole-4-carboxylic acid

C14H16N2O2 — CID 39095963

IUPAC1-tert-butyl-3-phenylpyrazole-4-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)16-9-11(13(17)18)12(15-16)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
InChIKeyBJNJEXKOCQLAMG-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.00
Rot. Bonds2

About 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid

1-tert-butyl-3-phenylpyrazole-4-carboxylic acid (PubChem CID 39095963) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-phenylpyrazole-4-carboxylic acid
PubChem CID39095963
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-tert-butyl-3-phenylpyrazole-4-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)16-9-11(13(17)18)12(15-16)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
InChIKeyBJNJEXKOCQLAMG-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone
CID 10040200
1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 39095972
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
CID 39096056
1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid
CID 43324405
1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
CID 43141357
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
N-(1-tert-butyl-3-phenylpyrazol-4-yl)-4-methylbenzamide
CID 22138421
1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid
CID 56714980
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid (CID 39095963) is 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(-c2ccccc2)n1.
What is the InChIKey of 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid?
The InChIKey is BJNJEXKOCQLAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)16-9-11(13(17)18)12(15-16)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18).
What are the key properties of 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid?
1-tert-butyl-3-phenylpyrazole-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 39095963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).