1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine

C12H18F3N5O — CID 79282278

IUPAC1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine
SMILESCCCc1nn(C)c2c1nc(N)n2CCOCC(F)(F)F
InChIInChI=1S/C12H18F3N5O/c1-3-4-8-9-10(19(2)18-8)20(11(16)17-9)5-6-21-7-12(13,14)15/h3-7H2,1-2H3,(H2,16,17)
InChIKeyPZSJWAADNXSLNI-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.88
Rot. Bonds6

About 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine

1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine (PubChem CID 79282278) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine
PubChem CID79282278
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine
SMILESCCCc1nn(C)c2c1nc(N)n2CCOCC(F)(F)F
InChIInChI=1S/C12H18F3N5O/c1-3-4-8-9-10(19(2)18-8)20(11(16)17-9)5-6-21-7-12(13,14)15/h3-7H2,1-2H3,(H2,16,17)
InChIKeyPZSJWAADNXSLNI-UHFFFAOYSA-N
XLogP1.88
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine?
The IUPAC name of 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine (CID 79282278) is 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine?
The canonical SMILES for 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine is CCCc1nn(C)c2c1nc(N)n2CCOCC(F)(F)F.
What is the InChIKey of 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine?
The InChIKey is PZSJWAADNXSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-3-4-8-9-10(19(2)18-8)20(11(16)17-9)5-6-21-7-12(13,14)15/h3-7H2,1-2H3,(H2,16,17).
What are the key properties of 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine?
1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine has a molecular weight of 305.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazol-5-amine is sourced from PubChem (CID 79282278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).