[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone

C24H21BrF2N4O — CID 158507311

IUPAC[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1ccc2c(cnn2CC23CC(C(=O)N4N=CCC4c4cc(F)c(Br)c(F)c4)(C2)C3)c1
InChIInChI=1S/C24H21BrF2N4O/c1-14-2-3-19-16(6-14)9-29-30(19)13-23-10-24(11-23,12-23)22(32)31-20(4-5-28-31)15-7-17(26)21(25)18(27)8-15/h2-3,5-9,20H,4,10-13H2,1H3
InChIKeyGMAOXIBPGOXPKV-UHFFFAOYSA-N
MW499.36 g/mol
LogP5.52
Rot. Bonds4

About [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone

[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 158507311) has the molecular formula C24H21BrF2N4O and a molecular weight of 499.36 g/mol. Its IUPAC name is [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

Compound Name[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
PubChem CID158507311
Molecular FormulaC24H21BrF2N4O
Molecular Weight499.36 g/mol
Exact Mass498.09
IUPAC Name[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1ccc2c(cnn2CC23CC(C(=O)N4N=CCC4c4cc(F)c(Br)c(F)c4)(C2)C3)c1
InChIInChI=1S/C24H21BrF2N4O/c1-14-2-3-19-16(6-14)9-29-30(19)13-23-10-24(11-23,12-23)22(32)31-20(4-5-28-31)15-7-17(26)21(25)18(27)8-15/h2-3,5-9,20H,4,10-13H2,1H3
InChIKeyGMAOXIBPGOXPKV-UHFFFAOYSA-N
XLogP5.52
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The IUPAC name of [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone (CID 158507311) is [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone.
What is the SMILES notation for [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The canonical SMILES for [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone is Cc1ccc2c(cnn2CC23CC(C(=O)N4N=CCC4c4cc(F)c(Br)c(F)c4)(C2)C3)c1.
What is the InChIKey of [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The InChIKey is GMAOXIBPGOXPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N4O/c1-14-2-3-19-16(6-14)9-29-30(19)13-23-10-24(11-23,12-23)22(32)31-20(4-5-28-31)15-7-17(26)21(25)18(27)8-15/h2-3,5-9,20H,4,10-13H2,1H3.
What are the key properties of [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 499.36 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 158507311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).