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

C21H19BrF2N4 — CID 21266644

IUPAC1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCc1nc2c(c(C)nn2-c2ccc(Br)cc2C)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H19BrF2N4/c1-4-19-25-21-20(27(19)11-14-5-7-16(23)17(24)10-14)13(3)26-28(21)18-8-6-15(22)9-12(18)2/h5-10H,4,11H2,1-3H3
InChIKeyVPVFAYWXQGFKFG-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.49
Rot. Bonds4

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

1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 21266644) has the molecular formula C21H19BrF2N4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID21266644
Molecular FormulaC21H19BrF2N4
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC Name1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCc1nc2c(c(C)nn2-c2ccc(Br)cc2C)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H19BrF2N4/c1-4-19-25-21-20(27(19)11-14-5-7-16(23)17(24)10-14)13(3)26-28(21)18-8-6-15(22)9-12(18)2/h5-10H,4,11H2,1-3H3
InChIKeyVPVFAYWXQGFKFG-UHFFFAOYSA-N
XLogP5.49
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.49
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-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 21266644) is 1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole is CCc1nc2c(c(C)nn2-c2ccc(Br)cc2C)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is VPVFAYWXQGFKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N4/c1-4-19-25-21-20(27(19)11-14-5-7-16(23)17(24)10-14)13(3)26-28(21)18-8-6-15(22)9-12(18)2/h5-10H,4,11H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
1-(4-bromo-2-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 445.31 g/mol, XLogP of 5.49, 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-methylphenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 21266644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).