1-butyl-5-chloro-3-methylpyrazole

C8H13ClN2 — CID 66021188

IUPAC1-butyl-5-chloro-3-methylpyrazole
SMILESCCCCn1nc(C)cc1Cl
InChIInChI=1S/C8H13ClN2/c1-3-4-5-11-8(9)6-7(2)10-11/h6H,3-5H2,1-2H3
InChIKeyJJUSJLAZYLNJSN-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.65
Rot. Bonds3

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

1-butyl-5-chloro-3-methylpyrazole (PubChem CID 66021188) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 1-butyl-5-chloro-3-methylpyrazole.

Molecular Properties

Compound Name1-butyl-5-chloro-3-methylpyrazole
PubChem CID66021188
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name1-butyl-5-chloro-3-methylpyrazole
SMILESCCCCn1nc(C)cc1Cl
InChIInChI=1S/C8H13ClN2/c1-3-4-5-11-8(9)6-7(2)10-11/h6H,3-5H2,1-2H3
InChIKeyJJUSJLAZYLNJSN-UHFFFAOYSA-N
XLogP2.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-3-methylpyrazole?
The IUPAC name of 1-butyl-5-chloro-3-methylpyrazole (CID 66021188) is 1-butyl-5-chloro-3-methylpyrazole.
What is the SMILES notation for 1-butyl-5-chloro-3-methylpyrazole?
The canonical SMILES for 1-butyl-5-chloro-3-methylpyrazole is CCCCn1nc(C)cc1Cl.
What is the InChIKey of 1-butyl-5-chloro-3-methylpyrazole?
The InChIKey is JJUSJLAZYLNJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-3-4-5-11-8(9)6-7(2)10-11/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-5-chloro-3-methylpyrazole?
1-butyl-5-chloro-3-methylpyrazole has a molecular weight of 172.66 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-3-methylpyrazole is sourced from PubChem (CID 66021188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).