1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid

C21H30N2O2 — CID 3680388

IUPAC1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C(C)C)c1C(=O)O
InChIInChI=1S/C21H30N2O2/c1-13(2)12-17-18(20(24)25)19(14(3)4)23(22-17)16-10-8-15(9-11-16)21(5,6)7/h8-11,13-14H,12H2,1-7H3,(H,24,25)
InChIKeyNJWRPSOBAWVLHE-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.19
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid

1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 3680388) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID3680388
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C(C)C)c1C(=O)O
InChIInChI=1S/C21H30N2O2/c1-13(2)12-17-18(20(24)25)19(14(3)4)23(22-17)16-10-8-15(9-11-16)21(5,6)7/h8-11,13-14H,12H2,1-7H3,(H,24,25)
InChIKeyNJWRPSOBAWVLHE-UHFFFAOYSA-N
XLogP5.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid (CID 3680388) is 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid is CC(C)Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C(C)C)c1C(=O)O.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is NJWRPSOBAWVLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-13(2)12-17-18(20(24)25)19(14(3)4)23(22-17)16-10-8-15(9-11-16)21(5,6)7/h8-11,13-14H,12H2,1-7H3,(H,24,25).
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 342.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3680388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).