5-(3-bromocycloheptyl)-1-phenylpyrazole

C16H19BrN2 — CID 107331306

IUPAC5-(3-bromocycloheptyl)-1-phenylpyrazole
SMILESBrC1CCCCC(c2ccnn2-c2ccccc2)C1
InChIInChI=1S/C16H19BrN2/c17-14-7-5-4-6-13(12-14)16-10-11-18-19(16)15-8-2-1-3-9-15/h1-3,8-11,13-14H,4-7,12H2
InChIKeySXARYPWCBYOSTQ-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.68
Rot. Bonds2

About 5-(3-bromocycloheptyl)-1-phenylpyrazole

5-(3-bromocycloheptyl)-1-phenylpyrazole (PubChem CID 107331306) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 5-(3-bromocycloheptyl)-1-phenylpyrazole.

Molecular Properties

Compound Name5-(3-bromocycloheptyl)-1-phenylpyrazole
PubChem CID107331306
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name5-(3-bromocycloheptyl)-1-phenylpyrazole
SMILESBrC1CCCCC(c2ccnn2-c2ccccc2)C1
InChIInChI=1S/C16H19BrN2/c17-14-7-5-4-6-13(12-14)16-10-11-18-19(16)15-8-2-1-3-9-15/h1-3,8-11,13-14H,4-7,12H2
InChIKeySXARYPWCBYOSTQ-UHFFFAOYSA-N
XLogP4.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-bromocycloheptyl)-1-phenylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopropyl-1-phenylpyrazole
CID 67206706
trans-(1R,2R)-2-(2-phenylpyrazol-3-yl)cyclopropan-1-amine
CID 125129239
4-methyl-2-(2-phenylpyrazol-3-yl)piperidine
CID 107331171
(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine
CID 119056813
N-cyclopentyl-2-phenylpyrazol-3-amine
CID 57245432
dicyclohexyl-(2-phenylpyrazol-3-yl)phosphane
CID 102599721
2-(2-phenylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
CID 107331187
5-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
CID 107331164
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
N-cyclobutyl-2-phenylpyrazol-3-amine
CID 141299953
2-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-2-hydroxyacetic acid
CID 117399041
8-(3-bromocycloheptyl)quinoline
CID 81221251

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromocycloheptyl)-1-phenylpyrazole?
The IUPAC name of 5-(3-bromocycloheptyl)-1-phenylpyrazole (CID 107331306) is 5-(3-bromocycloheptyl)-1-phenylpyrazole.
What is the SMILES notation for 5-(3-bromocycloheptyl)-1-phenylpyrazole?
The canonical SMILES for 5-(3-bromocycloheptyl)-1-phenylpyrazole is BrC1CCCCC(c2ccnn2-c2ccccc2)C1.
What is the InChIKey of 5-(3-bromocycloheptyl)-1-phenylpyrazole?
The InChIKey is SXARYPWCBYOSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c17-14-7-5-4-6-13(12-14)16-10-11-18-19(16)15-8-2-1-3-9-15/h1-3,8-11,13-14H,4-7,12H2.
What are the key properties of 5-(3-bromocycloheptyl)-1-phenylpyrazole?
5-(3-bromocycloheptyl)-1-phenylpyrazole has a molecular weight of 319.25 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromocycloheptyl)-1-phenylpyrazole is sourced from PubChem (CID 107331306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).