1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid

C11H18N2O2 — CID 39869054

IUPAC1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-7(2)9-6-8(10(14)15)12-13(9)11(3,4)5/h6-7H,1-5H3,(H,14,15)
InChIKeyICNOHADSZLWBAY-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.46
Rot. Bonds2

About 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid

1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 39869054) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID39869054
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-7(2)9-6-8(10(14)15)12-13(9)11(3,4)5/h6-7H,1-5H3,(H,14,15)
InChIKeyICNOHADSZLWBAY-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 776421
3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 720529
1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2744573
5-tert-Butyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 611222
3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 820565
1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
CID 587797
1,5-dimethyl-1H-pyrazole-3-carboxylic acid
CID 587757
1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid
CID 2747169
1-Methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 3157470
1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 6484132
1-Ethyl-5-methyl-1H-pyrazole-3-carboxylic acid
CID 16394827
5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid
CID 847162

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid (CID 39869054) is 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid is CC(C)c1cc(C(=O)O)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is ICNOHADSZLWBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7(2)9-6-8(10(14)15)12-13(9)11(3,4)5/h6-7H,1-5H3,(H,14,15).
What are the key properties of 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid?
1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 210.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 39869054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).