2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride

C12H16Cl2N6O — CID 50988503

IUPAC2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.Cn1ncc2c(N3CCN(C(=O)CCl)CC3)ncnc21
InChIInChI=1S/C12H15ClN6O.ClH/c1-17-11-9(7-16-17)12(15-8-14-11)19-4-2-18(3-5-19)10(20)6-13;/h7-8H,2-6H2,1H3;1H
InChIKeyYJDADOQWPIHKRL-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.67
Rot. Bonds2

About 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride

2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 50988503) has the molecular formula C12H16Cl2N6O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID50988503
Molecular FormulaC12H16Cl2N6O
Molecular Weight331.21 g/mol
Exact Mass330.08
IUPAC Name2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.Cn1ncc2c(N3CCN(C(=O)CCl)CC3)ncnc21
InChIInChI=1S/C12H15ClN6O.ClH/c1-17-11-9(7-16-17)12(15-8-14-11)19-4-2-18(3-5-19)10(20)6-13;/h7-8H,2-6H2,1H3;1H
InChIKeyYJDADOQWPIHKRL-UHFFFAOYSA-N
XLogP0.67
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride (CID 50988503) is 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride is Cl.Cn1ncc2c(N3CCN(C(=O)CCl)CC3)ncnc21.
What is the InChIKey of 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is YJDADOQWPIHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O.ClH/c1-17-11-9(7-16-17)12(15-8-14-11)19-4-2-18(3-5-19)10(20)6-13;/h7-8H,2-6H2,1H3;1H.
What are the key properties of 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride?
2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 331.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 50988503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).