1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline

C25H33N3O2 — CID 70178904

IUPAC1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccccc2)n1.CC(C)(C)c1ccc(N)cc1
InChIInChI=1S/C15H18N2O2.C10H15N/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-9H,10H2,1-3H3,(H,18,19);4-7H,11H2,1-3H3
InChIKeyQENHXIOBUWUONQ-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.49
Rot. Bonds3

About 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline

1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline (PubChem CID 70178904) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline.

Molecular Properties

Compound Name1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
PubChem CID70178904
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccccc2)n1.CC(C)(C)c1ccc(N)cc1
InChIInChI=1S/C15H18N2O2.C10H15N/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-9H,10H2,1-3H3,(H,18,19);4-7H,11H2,1-3H3
InChIKeyQENHXIOBUWUONQ-UHFFFAOYSA-N
XLogP5.49
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline?
The IUPAC name of 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline (CID 70178904) is 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline.
What is the SMILES notation for 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline?
The canonical SMILES for 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline is CC(C)(C)c1cc(C(=O)O)n(Cc2ccccc2)n1.CC(C)(C)c1ccc(N)cc1.
What is the InChIKey of 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline?
The InChIKey is QENHXIOBUWUONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C10H15N/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-9H,10H2,1-3H3,(H,18,19);4-7H,11H2,1-3H3.
What are the key properties of 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline?
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline has a molecular weight of 407.56 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline is sourced from PubChem (CID 70178904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).