3-tert-butyl-1-methylpyrazole-5-carbonyl chloride

C9H13ClN2O — CID 2735684

IUPAC3-tert-butyl-1-methylpyrazole-5-carbonyl chloride
SMILESCn1nc(C(C)(C)C)cc1C(=O)Cl
InChIInChI=1S/C9H13ClN2O/c1-9(2,3)7-5-6(8(10)13)12(4)11-7/h5H,1-4H3
InChIKeySJGURXGUNLVMAQ-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.10
Rot. Bonds1

About 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride

3-tert-butyl-1-methylpyrazole-5-carbonyl chloride (PubChem CID 2735684) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-tert-butyl-1-methylpyrazole-5-carbonyl chloride
PubChem CID2735684
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-tert-butyl-1-methylpyrazole-5-carbonyl chloride
SMILESCn1nc(C(C)(C)C)cc1C(=O)Cl
InChIInChI=1S/C9H13ClN2O/c1-9(2,3)7-5-6(8(10)13)12(4)11-7/h5H,1-4H3
InChIKeySJGURXGUNLVMAQ-UHFFFAOYSA-N
XLogP2.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.10
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 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride?
The IUPAC name of 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride (CID 2735684) is 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride?
The canonical SMILES for 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride is Cn1nc(C(C)(C)C)cc1C(=O)Cl.
What is the InChIKey of 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride?
The InChIKey is SJGURXGUNLVMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-9(2,3)7-5-6(8(10)13)12(4)11-7/h5H,1-4H3.
What are the key properties of 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride?
3-tert-butyl-1-methylpyrazole-5-carbonyl chloride has a molecular weight of 200.67 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 2735684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).