1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole

C11H19ClN2 — CID 62731102

IUPAC1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole
SMILESCCC(C)n1nc(C)c(C(C)Cl)c1C
InChIInChI=1S/C11H19ClN2/c1-6-7(2)14-10(5)11(8(3)12)9(4)13-14/h7-8H,6H2,1-5H3
InChIKeySZELZRGNQRTIQA-UHFFFAOYSA-N
MW214.74 g/mol
LogP3.77
Rot. Bonds3

About 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole

1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole (PubChem CID 62731102) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole
PubChem CID62731102
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole
SMILESCCC(C)n1nc(C)c(C(C)Cl)c1C
InChIInChI=1S/C11H19ClN2/c1-6-7(2)14-10(5)11(8(3)12)9(4)13-14/h7-8H,6H2,1-5H3
InChIKeySZELZRGNQRTIQA-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 53.77
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 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole (CID 62731102) is 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole is CCC(C)n1nc(C)c(C(C)Cl)c1C.
What is the InChIKey of 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole?
The InChIKey is SZELZRGNQRTIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-6-7(2)14-10(5)11(8(3)12)9(4)13-14/h7-8H,6H2,1-5H3.
What are the key properties of 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole?
1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole has a molecular weight of 214.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 62731102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).