5-tert-butyl-3-chloro-1-methylpyrazole

C8H13ClN2 — CID 84654525

IUPAC5-tert-butyl-3-chloro-1-methylpyrazole
SMILESCn1nc(Cl)cc1C(C)(C)C
InChIInChI=1S/C8H13ClN2/c1-8(2,3)6-5-7(9)10-11(6)4/h5H,1-4H3
InChIKeyVMKQWHKMFMOENO-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.37
Rot. Bonds

About 5-tert-butyl-3-chloro-1-methylpyrazole

5-tert-butyl-3-chloro-1-methylpyrazole (PubChem CID 84654525) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 5-tert-butyl-3-chloro-1-methylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-chloro-1-methylpyrazole
PubChem CID84654525
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name5-tert-butyl-3-chloro-1-methylpyrazole
SMILESCn1nc(Cl)cc1C(C)(C)C
InChIInChI=1S/C8H13ClN2/c1-8(2,3)6-5-7(9)10-11(6)4/h5H,1-4H3
InChIKeyVMKQWHKMFMOENO-UHFFFAOYSA-N
XLogP2.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-chloro-1-methylpyrazole?
The IUPAC name of 5-tert-butyl-3-chloro-1-methylpyrazole (CID 84654525) is 5-tert-butyl-3-chloro-1-methylpyrazole.
What is the SMILES notation for 5-tert-butyl-3-chloro-1-methylpyrazole?
The canonical SMILES for 5-tert-butyl-3-chloro-1-methylpyrazole is Cn1nc(Cl)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-chloro-1-methylpyrazole?
The InChIKey is VMKQWHKMFMOENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-8(2,3)6-5-7(9)10-11(6)4/h5H,1-4H3.
What are the key properties of 5-tert-butyl-3-chloro-1-methylpyrazole?
5-tert-butyl-3-chloro-1-methylpyrazole has a molecular weight of 172.66 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-chloro-1-methylpyrazole is sourced from PubChem (CID 84654525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).