4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole

C13H13BrN2 — CID 61095952

IUPAC4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole
SMILESBrC(c1cnn(-c2ccccc2)c1)C1CC1
InChIInChI=1S/C13H13BrN2/c14-13(10-6-7-10)11-8-15-16(9-11)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7H2
InChIKeyJLVXJOCMUYZIAZ-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.72
Rot. Bonds3

About 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole

4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole (PubChem CID 61095952) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole
PubChem CID61095952
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole
SMILESBrC(c1cnn(-c2ccccc2)c1)C1CC1
InChIInChI=1S/C13H13BrN2/c14-13(10-6-7-10)11-8-15-16(9-11)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7H2
InChIKeyJLVXJOCMUYZIAZ-UHFFFAOYSA-N
XLogP3.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.72
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(cyclobutyl)methyl]-1-phenylpyrazole
CID 61096953
4-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-1-phenylpyrazole
CID 66477141
cyclohexyl-(1-phenylpyrazol-4-yl)methanol
CID 61088953
4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole
CID 65157974
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
[(4-methylcyclohexyl)-(1-phenylpyrazol-4-yl)methyl]hydrazine
CID 105311790
(1-phenylpyrazol-4-yl)-piperidin-4-ylmethanol
CID 43328996
1-cyclobutyl-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine
CID 43486034
4-(1-chloro-2-cyclopentylethyl)-1-phenylpyrazole
CID 63433194
4-[bromo-(4-bromophenyl)methyl]-1-phenylpyrazole
CID 63441319
2-cycloheptyl-1-(1-phenylpyrazol-4-yl)ethanamine
CID 114457498
[cyclohexyl-(1-phenylpyrazol-4-yl)methyl]hydrazine
CID 105282022

Frequently Asked Questions

What is the IUPAC name of 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole?
The IUPAC name of 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole (CID 61095952) is 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole is BrC(c1cnn(-c2ccccc2)c1)C1CC1.
What is the InChIKey of 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole?
The InChIKey is JLVXJOCMUYZIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c14-13(10-6-7-10)11-8-15-16(9-11)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7H2.
What are the key properties of 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole?
4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole has a molecular weight of 277.17 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole is sourced from PubChem (CID 61095952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).