2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

C40H31F3N10 — CID 118278226

IUPAC2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCc1c(C(F)(F)F)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12.Cc1nn2ccc(C#Cc3nc(-c4ccccc4)cn3C)nc2c1C
InChIInChI=1S/C20H14F3N5.C20H17N5/c1-13-19(20(21,22)23)25-18-11-9-15(26-28(13)18)8-10-17-24-16(12-27(17)2)14-6-4-3-5-7-14;1-14-15(2)23-25-12-11-17(21-20(14)25)9-10-19-22-18(13-24(19)3)16-7-5-4-6-8-16/h3-7,9,11-12H,1-2H3;4-8,11-13H,1-3H3
InChIKeyKSFIBBROHBPHJO-UHFFFAOYSA-N
MW708.75 g/mol
LogP7.00
Rot. Bonds2

About 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (PubChem CID 118278226) has the molecular formula C40H31F3N10 and a molecular weight of 708.75 g/mol. Its IUPAC name is 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
PubChem CID118278226
Molecular FormulaC40H31F3N10
Molecular Weight708.75 g/mol
Exact Mass708.27
IUPAC Name2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCc1c(C(F)(F)F)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12.Cc1nn2ccc(C#Cc3nc(-c4ccccc4)cn3C)nc2c1C
InChIInChI=1S/C20H14F3N5.C20H17N5/c1-13-19(20(21,22)23)25-18-11-9-15(26-28(13)18)8-10-17-24-16(12-27(17)2)14-6-4-3-5-7-14;1-14-15(2)23-25-12-11-17(21-20(14)25)9-10-19-22-18(13-24(19)3)16-7-5-4-6-8-16/h3-7,9,11-12H,1-2H3;4-8,11-13H,1-3H3
InChIKeyKSFIBBROHBPHJO-UHFFFAOYSA-N
XLogP7.00
TPSA96.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The IUPAC name of 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (CID 118278226) is 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is Cc1c(C(F)(F)F)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12.Cc1nn2ccc(C#Cc3nc(-c4ccccc4)cn3C)nc2c1C.
What is the InChIKey of 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The InChIKey is KSFIBBROHBPHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5.C20H17N5/c1-13-19(20(21,22)23)25-18-11-9-15(26-28(13)18)8-10-17-24-16(12-27(17)2)14-6-4-3-5-7-14;1-14-15(2)23-25-12-11-17(21-20(14)25)9-10-19-22-18(13-24(19)3)16-7-5-4-6-8-16/h3-7,9,11-12H,1-2H3;4-8,11-13H,1-3H3.
What are the key properties of 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine has a molecular weight of 708.75 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]pyrazolo[1,5-a]pyrimidine;3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 118278226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).