3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine

C16H16ClN7 — CID 75201473

IUPAC3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
SMILESCc1nc2ccc(C#Cc3nc(N4CCCC4)nn3C)nn2c1Cl
InChIInChI=1S/C16H16ClN7/c1-11-15(17)24-14(18-11)8-6-12(20-24)5-7-13-19-16(21-22(13)2)23-9-3-4-10-23/h6,8H,3-4,9-10H2,1-2H3
InChIKeyMKPDXGDPVLKGPW-UHFFFAOYSA-N
MW341.81 g/mol
LogP1.82
Rot. Bonds1

About 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine

3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine (PubChem CID 75201473) has the molecular formula C16H16ClN7 and a molecular weight of 341.81 g/mol. Its IUPAC name is 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
PubChem CID75201473
Molecular FormulaC16H16ClN7
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
SMILESCc1nc2ccc(C#Cc3nc(N4CCCC4)nn3C)nn2c1Cl
InChIInChI=1S/C16H16ClN7/c1-11-15(17)24-14(18-11)8-6-12(20-24)5-7-13-19-16(21-22(13)2)23-9-3-4-10-23/h6,8H,3-4,9-10H2,1-2H3
InChIKeyMKPDXGDPVLKGPW-UHFFFAOYSA-N
XLogP1.82
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine (CID 75201473) is 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine is Cc1nc2ccc(C#Cc3nc(N4CCCC4)nn3C)nn2c1Cl.
What is the InChIKey of 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The InChIKey is MKPDXGDPVLKGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7/c1-11-15(17)24-14(18-11)8-6-12(20-24)5-7-13-19-16(21-22(13)2)23-9-3-4-10-23/h6,8H,3-4,9-10H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine has a molecular weight of 341.81 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 75201473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).