1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole

C14H13BrCl2N2 — CID 55187475

IUPAC1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
SMILESClCc1c(C2CC2)nn(Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C14H13BrCl2N2/c15-11-3-1-2-9(6-11)8-19-14(17)12(7-16)13(18-19)10-4-5-10/h1-3,6,10H,4-5,7-8H2
InChIKeyOQMQXAZRQQFICO-UHFFFAOYSA-N
MW360.08 g/mol
LogP4.96
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole

1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole (PubChem CID 55187475) has the molecular formula C14H13BrCl2N2 and a molecular weight of 360.08 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
PubChem CID55187475
Molecular FormulaC14H13BrCl2N2
Molecular Weight360.08 g/mol
Exact Mass357.96
IUPAC Name1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
SMILESClCc1c(C2CC2)nn(Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C14H13BrCl2N2/c15-11-3-1-2-9(6-11)8-19-14(17)12(7-16)13(18-19)10-4-5-10/h1-3,6,10H,4-5,7-8H2
InChIKeyOQMQXAZRQQFICO-UHFFFAOYSA-N
XLogP4.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.08
LogP ≤ 54.96
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-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole (CID 55187475) is 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole is ClCc1c(C2CC2)nn(Cc2cccc(Br)c2)c1Cl.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole?
The InChIKey is OQMQXAZRQQFICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N2/c15-11-3-1-2-9(6-11)8-19-14(17)12(7-16)13(18-19)10-4-5-10/h1-3,6,10H,4-5,7-8H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole?
1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole has a molecular weight of 360.08 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole is sourced from PubChem (CID 55187475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).