1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride

C15H17ClN2O — CID 2799322

IUPAC1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride
SMILESCC(C)(C)c1cc(C(=O)Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C15H17ClN2O/c1-15(2,3)13-9-12(14(16)19)18(17-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyGXQKPPPBCMZVMB-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.61
Rot. Bonds3

About 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride

1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride (PubChem CID 2799322) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride
PubChem CID2799322
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride
SMILESCC(C)(C)c1cc(C(=O)Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C15H17ClN2O/c1-15(2,3)13-9-12(14(16)19)18(17-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyGXQKPPPBCMZVMB-UHFFFAOYSA-N
XLogP3.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride?
The IUPAC name of 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride (CID 2799322) is 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride?
The canonical SMILES for 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride is CC(C)(C)c1cc(C(=O)Cl)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride?
The InChIKey is GXQKPPPBCMZVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-15(2,3)13-9-12(14(16)19)18(17-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride?
1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride has a molecular weight of 276.77 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 2799322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).