4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole

C12H11BrCl2N2 — CID 62718915

IUPAC4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole
SMILESClc1ccc(-n2cc(CCCBr)cn2)c(Cl)c1
InChIInChI=1S/C12H11BrCl2N2/c13-5-1-2-9-7-16-17(8-9)12-4-3-10(14)6-11(12)15/h3-4,6-8H,1-2,5H2
InChIKeyKVCLEEJVVYMHCA-UHFFFAOYSA-N
MW334.04 g/mol
LogP4.51
Rot. Bonds4

About 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole

4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole (PubChem CID 62718915) has the molecular formula C12H11BrCl2N2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole.

Molecular Properties

Compound Name4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole
PubChem CID62718915
Molecular FormulaC12H11BrCl2N2
Molecular Weight334.04 g/mol
Exact Mass331.95
IUPAC Name4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole
SMILESClc1ccc(-n2cc(CCCBr)cn2)c(Cl)c1
InChIInChI=1S/C12H11BrCl2N2/c13-5-1-2-9-7-16-17(8-9)12-4-3-10(14)6-11(12)15/h3-4,6-8H,1-2,5H2
InChIKeyKVCLEEJVVYMHCA-UHFFFAOYSA-N
XLogP4.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 54.51
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 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole?
The IUPAC name of 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole (CID 62718915) is 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole.
What is the SMILES notation for 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole?
The canonical SMILES for 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole is Clc1ccc(-n2cc(CCCBr)cn2)c(Cl)c1.
What is the InChIKey of 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole?
The InChIKey is KVCLEEJVVYMHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N2/c13-5-1-2-9-7-16-17(8-9)12-4-3-10(14)6-11(12)15/h3-4,6-8H,1-2,5H2.
What are the key properties of 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole?
4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole has a molecular weight of 334.04 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-1-(2,4-dichlorophenyl)pyrazole is sourced from PubChem (CID 62718915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).