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

C18H20BrF3N4 — CID 21266664

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCCCn1c(CC)nc2c1c(C)nn2-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C18H20BrF3N4/c1-4-6-9-25-15(5-2)23-17-16(25)11(3)24-26(17)14-8-7-12(19)10-13(14)18(20,21)22/h7-8,10H,4-6,9H2,1-3H3
InChIKeyWYLCAJPQWKUQQH-UHFFFAOYSA-N
MW429.28 g/mol
LogP5.67
Rot. Bonds5

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

1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 21266664) has the molecular formula C18H20BrF3N4 and a molecular weight of 429.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID21266664
Molecular FormulaC18H20BrF3N4
Molecular Weight429.28 g/mol
Exact Mass428.08
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCCCn1c(CC)nc2c1c(C)nn2-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C18H20BrF3N4/c1-4-6-9-25-15(5-2)23-17-16(25)11(3)24-26(17)14-8-7-12(19)10-13(14)18(20,21)22/h7-8,10H,4-6,9H2,1-3H3
InChIKeyWYLCAJPQWKUQQH-UHFFFAOYSA-N
XLogP5.67
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 55.67
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-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 21266664) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole is CCCCn1c(CC)nc2c1c(C)nn2-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is WYLCAJPQWKUQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N4/c1-4-6-9-25-15(5-2)23-17-16(25)11(3)24-26(17)14-8-7-12(19)10-13(14)18(20,21)22/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole?
1-[4-bromo-2-(trifluoromethyl)phenyl]-4-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 429.28 g/mol, XLogP of 5.67, 5 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-butyl-5-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 21266664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).