1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole

C20H16BrClF2N4 — CID 21266656

IUPAC1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCc1nc2c(c(C)nn2-c2ccc(Br)cc2Cl)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H16BrClF2N4/c1-3-18-25-20-19(27(18)10-12-4-6-15(23)16(24)8-12)11(2)26-28(20)17-7-5-13(21)9-14(17)22/h4-9H,3,10H2,1-2H3
InChIKeyWBYIIVWNUKZTQR-UHFFFAOYSA-N
MW465.73 g/mol
LogP5.84
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole

1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 21266656) has the molecular formula C20H16BrClF2N4 and a molecular weight of 465.73 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID21266656
Molecular FormulaC20H16BrClF2N4
Molecular Weight465.73 g/mol
Exact Mass464.02
IUPAC Name1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCc1nc2c(c(C)nn2-c2ccc(Br)cc2Cl)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H16BrClF2N4/c1-3-18-25-20-19(27(18)10-12-4-6-15(23)16(24)8-12)11(2)26-28(20)17-7-5-13(21)9-14(17)22/h4-9H,3,10H2,1-2H3
InChIKeyWBYIIVWNUKZTQR-UHFFFAOYSA-N
XLogP5.84
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 21266656) is 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole is CCc1nc2c(c(C)nn2-c2ccc(Br)cc2Cl)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is WBYIIVWNUKZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF2N4/c1-3-18-25-20-19(27(18)10-12-4-6-15(23)16(24)8-12)11(2)26-28(20)17-7-5-13(21)9-14(17)22/h4-9H,3,10H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 465.73 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 21266656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).