1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole

C12H19ClN2O — CID 117232843

IUPAC1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole
SMILESCC(C)(C)n1ncc(OC2CCCC2)c1Cl
InChIInChI=1S/C12H19ClN2O/c1-12(2,3)15-11(13)10(8-14-15)16-9-6-4-5-7-9/h8-9H,4-7H2,1-3H3
InChIKeyMBTONCLDVUBTKS-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.61
Rot. Bonds2

About 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole

1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole (PubChem CID 117232843) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole
PubChem CID117232843
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole
SMILESCC(C)(C)n1ncc(OC2CCCC2)c1Cl
InChIInChI=1S/C12H19ClN2O/c1-12(2,3)15-11(13)10(8-14-15)16-9-6-4-5-7-9/h8-9H,4-7H2,1-3H3
InChIKeyMBTONCLDVUBTKS-UHFFFAOYSA-N
XLogP3.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole?
The IUPAC name of 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole (CID 117232843) is 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole.
What is the SMILES notation for 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole?
The canonical SMILES for 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole is CC(C)(C)n1ncc(OC2CCCC2)c1Cl.
What is the InChIKey of 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole?
The InChIKey is MBTONCLDVUBTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-12(2,3)15-11(13)10(8-14-15)16-9-6-4-5-7-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole?
1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole has a molecular weight of 242.75 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-4-cyclopentyloxypyrazole is sourced from PubChem (CID 117232843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).