4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole

C17H14Br2N2 — CID 81112348

IUPAC4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole
SMILESCc1ccc(Br)c(C(Br)c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C17H14Br2N2/c1-12-7-8-16(18)15(9-12)17(19)13-10-20-21(11-13)14-5-3-2-4-6-14/h2-11,17H,1H3
InChIKeyXTFRVTNSKWFNLH-UHFFFAOYSA-N
MW406.12 g/mol
LogP5.43
Rot. Bonds3

About 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole

4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole (PubChem CID 81112348) has the molecular formula C17H14Br2N2 and a molecular weight of 406.12 g/mol. Its IUPAC name is 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole
PubChem CID81112348
Molecular FormulaC17H14Br2N2
Molecular Weight406.12 g/mol
Exact Mass403.95
IUPAC Name4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole
SMILESCc1ccc(Br)c(C(Br)c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C17H14Br2N2/c1-12-7-8-16(18)15(9-12)17(19)13-10-20-21(11-13)14-5-3-2-4-6-14/h2-11,17H,1H3
InChIKeyXTFRVTNSKWFNLH-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.12
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole
CID 82875056
4-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-phenylpyrazole
CID 63441722
4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
CID 79211846
4-[bromo-(2-fluorophenyl)methyl]-1-phenylpyrazole
CID 61096147
4-[bromo-(4-bromophenyl)methyl]-1-phenylpyrazole
CID 63441319
4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole
CID 61097557
4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole
CID 63441044
5-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]pyridin-3-amine
CID 103932265
3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline
CID 81472821
N,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43486000
N-methyl-1-(4-methylphenyl)-1-(1-phenylpyrazol-4-yl)methanamine
CID 43486037
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole?
The IUPAC name of 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole (CID 81112348) is 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole is Cc1ccc(Br)c(C(Br)c2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole?
The InChIKey is XTFRVTNSKWFNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2/c1-12-7-8-16(18)15(9-12)17(19)13-10-20-21(11-13)14-5-3-2-4-6-14/h2-11,17H,1H3.
What are the key properties of 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole?
4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole has a molecular weight of 406.12 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole is sourced from PubChem (CID 81112348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).