3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole

C11H17ClN2 — CID 83094187

IUPAC3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole
SMILESCn1cc(/C=C/CCl)c(C(C)(C)C)n1
InChIInChI=1S/C11H17ClN2/c1-11(2,3)10-9(6-5-7-12)8-14(4)13-10/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyHWZZFEJRNNGFQZ-AATRIKPKSA-N
MW212.72 g/mol
LogP2.97
Rot. Bonds2

About 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole

3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole (PubChem CID 83094187) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole
PubChem CID83094187
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole
SMILESCn1cc(/C=C/CCl)c(C(C)(C)C)n1
InChIInChI=1S/C11H17ClN2/c1-11(2,3)10-9(6-5-7-12)8-14(4)13-10/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyHWZZFEJRNNGFQZ-AATRIKPKSA-N
XLogP2.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole?
The IUPAC name of 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole (CID 83094187) is 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole.
What is the SMILES notation for 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole?
The canonical SMILES for 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole is Cn1cc(/C=C/CCl)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole?
The InChIKey is HWZZFEJRNNGFQZ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-11(2,3)10-9(6-5-7-12)8-14(4)13-10/h5-6,8H,7H2,1-4H3/b6-5+.
What are the key properties of 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole?
3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole has a molecular weight of 212.72 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(E)-3-chloroprop-1-enyl]-1-methylpyrazole is sourced from PubChem (CID 83094187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).