1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole

C20H15BrCl2F2N4 — CID 21266645

IUPAC1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCc1nc2c(c(C)nn2-c2c(Cl)cc(Br)cc2Cl)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H15BrCl2F2N4/c1-3-17-26-20-18(28(17)9-11-4-5-15(24)16(25)6-11)10(2)27-29(20)19-13(22)7-12(21)8-14(19)23/h4-8H,3,9H2,1-2H3
InChIKeyDFNKVTZPQIJWEH-UHFFFAOYSA-N
MW500.17 g/mol
LogP6.49
Rot. Bonds4

About 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole

1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 21266645) has the molecular formula C20H15BrCl2F2N4 and a molecular weight of 500.17 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID21266645
Molecular FormulaC20H15BrCl2F2N4
Molecular Weight500.17 g/mol
Exact Mass497.98
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCc1nc2c(c(C)nn2-c2c(Cl)cc(Br)cc2Cl)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H15BrCl2F2N4/c1-3-17-26-20-18(28(17)9-11-4-5-15(24)16(25)6-11)10(2)27-29(20)19-13(22)7-12(21)8-14(19)23/h4-8H,3,9H2,1-2H3
InChIKeyDFNKVTZPQIJWEH-UHFFFAOYSA-N
XLogP6.49
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.17
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 21266645) is 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole is CCc1nc2c(c(C)nn2-c2c(Cl)cc(Br)cc2Cl)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is DFNKVTZPQIJWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2F2N4/c1-3-17-26-20-18(28(17)9-11-4-5-15(24)16(25)6-11)10(2)27-29(20)19-13(22)7-12(21)8-14(19)23/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 500.17 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 21266645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).