(3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone

C17H11BrClFN2O — CID 90042138

IUPAC(3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone
SMILESO=C(c1ccccc1C1CC1Cl)n1nc(Br)c2c(F)cccc21
InChIInChI=1S/C17H11BrClFN2O/c18-16-15-13(20)6-3-7-14(15)22(21-16)17(23)10-5-2-1-4-9(10)11-8-12(11)19/h1-7,11-12H,8H2
InChIKeyLHFPRJFUQWOBKB-UHFFFAOYSA-N
MW393.64 g/mol
LogP4.72
Rot. Bonds2

About (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone

(3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone (PubChem CID 90042138) has the molecular formula C17H11BrClFN2O and a molecular weight of 393.64 g/mol. Its IUPAC name is (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone.

Molecular Properties

Compound Name(3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone
PubChem CID90042138
Molecular FormulaC17H11BrClFN2O
Molecular Weight393.64 g/mol
Exact Mass391.97
IUPAC Name(3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone
SMILESO=C(c1ccccc1C1CC1Cl)n1nc(Br)c2c(F)cccc21
InChIInChI=1S/C17H11BrClFN2O/c18-16-15-13(20)6-3-7-14(15)22(21-16)17(23)10-5-2-1-4-9(10)11-8-12(11)19/h1-7,11-12H,8H2
InChIKeyLHFPRJFUQWOBKB-UHFFFAOYSA-N
XLogP4.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-fluoroindazol-1-yl)-(2-chloro-6-methylphenyl)methanone
CID 118215956
14-(2-fluorobenzoyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 2133732
(2-chloro-6-cyclopropylphenyl)-[3-(cyclohexen-1-yl)-4-fluoroindazol-1-yl]methanone
CID 144574981
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-fluorophenyl)methanone
CID 63764552
(3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 129167208
(4-bromo-1,3-dihydroisoindol-2-yl)-(2-fluorophenyl)methanone
CID 172876011
2-fluorobenzoyl chloride
CID 9808
lithium 2-fluorobenzoate
CID 19205780
2-fluorobenzoyl chloride;hydrochloride
CID 172728813
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
1-(1-acetyl-4-fluoroindol-3-yl)ethanone
CID 141379951
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-fluorophenyl)methanone
CID 46269774

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone?
The IUPAC name of (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone (CID 90042138) is (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone.
What is the SMILES notation for (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone?
The canonical SMILES for (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone is O=C(c1ccccc1C1CC1Cl)n1nc(Br)c2c(F)cccc21.
What is the InChIKey of (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone?
The InChIKey is LHFPRJFUQWOBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClFN2O/c18-16-15-13(20)6-3-7-14(15)22(21-16)17(23)10-5-2-1-4-9(10)11-8-12(11)19/h1-7,11-12H,8H2.
What are the key properties of (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone?
(3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone has a molecular weight of 393.64 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluoroindazol-1-yl)-[2-(2-chlorocyclopropyl)phenyl]methanone is sourced from PubChem (CID 90042138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).