1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole

C11H16Cl2N2 — CID 63353947

IUPAC1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
SMILESCCCCn1nc(C2CC2)c(CCl)c1Cl
InChIInChI=1S/C11H16Cl2N2/c1-2-3-6-15-11(13)9(7-12)10(14-15)8-4-5-8/h8H,2-7H2,1H3
InChIKeyPHPQALQHRJPBQB-UHFFFAOYSA-N
MW247.17 g/mol
LogP3.95
Rot. Bonds5

About 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole

1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole (PubChem CID 63353947) has the molecular formula C11H16Cl2N2 and a molecular weight of 247.17 g/mol. Its IUPAC name is 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole.

Molecular Properties

Compound Name1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
PubChem CID63353947
Molecular FormulaC11H16Cl2N2
Molecular Weight247.17 g/mol
Exact Mass246.07
IUPAC Name1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
SMILESCCCCn1nc(C2CC2)c(CCl)c1Cl
InChIInChI=1S/C11H16Cl2N2/c1-2-3-6-15-11(13)9(7-12)10(14-15)8-4-5-8/h8H,2-7H2,1H3
InChIKeyPHPQALQHRJPBQB-UHFFFAOYSA-N
XLogP3.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 53.95
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-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole?
The IUPAC name of 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole (CID 63353947) is 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole.
What is the SMILES notation for 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole?
The canonical SMILES for 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole is CCCCn1nc(C2CC2)c(CCl)c1Cl.
What is the InChIKey of 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole?
The InChIKey is PHPQALQHRJPBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2/c1-2-3-6-15-11(13)9(7-12)10(14-15)8-4-5-8/h8H,2-7H2,1H3.
What are the key properties of 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole?
1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole has a molecular weight of 247.17 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole is sourced from PubChem (CID 63353947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).