2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C16H22ClF3N6O2 — CID 120810704

IUPAC2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C16H21F3N6O2.ClH/c1-10-11(15(27)25-13(23-10)2-3-22-25)8-14(26)21-9-12(16(17,18)19)24-6-4-20-5-7-24;/h2-3,12,20,22H,4-9H2,1H3,(H,21,26);1H
InChIKeyUOOBYRPVEZDPMP-UHFFFAOYSA-N
MW422.84 g/mol
LogP0.25
Rot. Bonds5

About 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120810704) has the molecular formula C16H22ClF3N6O2 and a molecular weight of 422.84 g/mol. Its IUPAC name is 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120810704
Molecular FormulaC16H22ClF3N6O2
Molecular Weight422.84 g/mol
Exact Mass422.14
IUPAC Name2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C16H21F3N6O2.ClH/c1-10-11(15(27)25-13(23-10)2-3-22-25)8-14(26)21-9-12(16(17,18)19)24-6-4-20-5-7-24;/h2-3,12,20,22H,4-9H2,1H3,(H,21,26);1H
InChIKeyUOOBYRPVEZDPMP-UHFFFAOYSA-N
XLogP0.25
TPSA94.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120810704) is 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cc1nc2cc[nH]n2c(=O)c1CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is UOOBYRPVEZDPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O2.ClH/c1-10-11(15(27)25-13(23-10)2-3-22-25)8-14(26)21-9-12(16(17,18)19)24-6-4-20-5-7-24;/h2-3,12,20,22H,4-9H2,1H3,(H,21,26);1H.
What are the key properties of 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 422.84 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120810704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).