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

C21H16BrF5N4 — CID 21266665

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCc1nc2c(c(C)nn2-c2ccc(Br)cc2C(F)(F)F)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H16BrF5N4/c1-3-18-28-20-19(30(18)10-12-4-6-15(23)16(24)8-12)11(2)29-31(20)17-7-5-13(22)9-14(17)21(25,26)27/h4-9H,3,10H2,1-2H3
InChIKeyLDNVPKBWDVGSBV-UHFFFAOYSA-N
MW499.28 g/mol
LogP6.20
Rot. Bonds4

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

1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 21266665) has the molecular formula C21H16BrF5N4 and a molecular weight of 499.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID21266665
Molecular FormulaC21H16BrF5N4
Molecular Weight499.28 g/mol
Exact Mass498.05
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCc1nc2c(c(C)nn2-c2ccc(Br)cc2C(F)(F)F)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H16BrF5N4/c1-3-18-28-20-19(30(18)10-12-4-6-15(23)16(24)8-12)11(2)29-31(20)17-7-5-13(22)9-14(17)21(25,26)27/h4-9H,3,10H2,1-2H3
InChIKeyLDNVPKBWDVGSBV-UHFFFAOYSA-N
XLogP6.20
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.28
LogP ≤ 56.20
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-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 21266665) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole is CCc1nc2c(c(C)nn2-c2ccc(Br)cc2C(F)(F)F)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is LDNVPKBWDVGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF5N4/c1-3-18-28-20-19(30(18)10-12-4-6-15(23)16(24)8-12)11(2)29-31(20)17-7-5-13(22)9-14(17)21(25,26)27/h4-9H,3,10H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
1-[4-bromo-2-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 499.28 g/mol, XLogP of 6.20, 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-(trifluoromethyl)phenyl]-4-[(3,4-difluorophenyl)methyl]-5-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 21266665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).