2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine

C18H21N7 — CID 75201419

IUPAC2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cn2nc(C)c(C)c2nc1C#Cc1nc(N2CCCC2)nn1C
InChIInChI=1S/C18H21N7/c1-12-11-25-17(13(2)14(3)21-25)19-15(12)7-8-16-20-18(22-23(16)4)24-9-5-6-10-24/h11H,5-6,9-10H2,1-4H3
InChIKeyQIGHEDNKWSJFPJ-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.78
Rot. Bonds1

About 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine

2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 75201419) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine
PubChem CID75201419
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cn2nc(C)c(C)c2nc1C#Cc1nc(N2CCCC2)nn1C
InChIInChI=1S/C18H21N7/c1-12-11-25-17(13(2)14(3)21-25)19-15(12)7-8-16-20-18(22-23(16)4)24-9-5-6-10-24/h11H,5-6,9-10H2,1-4H3
InChIKeyQIGHEDNKWSJFPJ-UHFFFAOYSA-N
XLogP1.78
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.78
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 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine (CID 75201419) is 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine is Cc1cn2nc(C)c(C)c2nc1C#Cc1nc(N2CCCC2)nn1C.
What is the InChIKey of 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is QIGHEDNKWSJFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-12-11-25-17(13(2)14(3)21-25)19-15(12)7-8-16-20-18(22-23(16)4)24-9-5-6-10-24/h11H,5-6,9-10H2,1-4H3.
What are the key properties of 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine?
2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 335.42 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-5-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 75201419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).