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

C21H24ClN3O2 — CID 70179935

IUPAC1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccccc2)n1.Nc1ccc(Cl)cc1
InChIInChI=1S/C15H18N2O2.C6H6ClN/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11;7-5-1-3-6(8)4-2-5/h4-9H,10H2,1-3H3,(H,18,19);1-4H,8H2
InChIKeyYSQGDZXNXFQSKZ-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.85
Rot. Bonds3

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

1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline (PubChem CID 70179935) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline.

Molecular Properties

Compound Name1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
PubChem CID70179935
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccccc2)n1.Nc1ccc(Cl)cc1
InChIInChI=1S/C15H18N2O2.C6H6ClN/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11;7-5-1-3-6(8)4-2-5/h4-9H,10H2,1-3H3,(H,18,19);1-4H,8H2
InChIKeyYSQGDZXNXFQSKZ-UHFFFAOYSA-N
XLogP4.85
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.85
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-chloroaniline?
The IUPAC name of 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline (CID 70179935) is 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline.
What is the SMILES notation for 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline?
The canonical SMILES for 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline is CC(C)(C)c1cc(C(=O)O)n(Cc2ccccc2)n1.Nc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline?
The InChIKey is YSQGDZXNXFQSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C6H6ClN/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11;7-5-1-3-6(8)4-2-5/h4-9H,10H2,1-3H3,(H,18,19);1-4H,8H2.
What are the key properties of 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline?
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline has a molecular weight of 385.90 g/mol, XLogP of 4.85, 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-chloroaniline is sourced from PubChem (CID 70179935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).