3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride

C22H24ClN7O — CID 22097363

IUPAC3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride
SMILESCc1c(C(=O)CCN2CCN(c3cccc(C#N)c3)CC2)cnn1-c1ncccn1.Cl
InChIInChI=1S/C22H23N7O.ClH/c1-17-20(16-26-29(17)22-24-7-3-8-25-22)21(30)6-9-27-10-12-28(13-11-27)19-5-2-4-18(14-19)15-23;/h2-5,7-8,14,16H,6,9-13H2,1H3;1H
InChIKeyNIRZGLWCCQDYSE-UHFFFAOYSA-N
MW437.94 g/mol
LogP2.66
Rot. Bonds6

About 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride

3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride (PubChem CID 22097363) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride
PubChem CID22097363
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride
SMILESCc1c(C(=O)CCN2CCN(c3cccc(C#N)c3)CC2)cnn1-c1ncccn1.Cl
InChIInChI=1S/C22H23N7O.ClH/c1-17-20(16-26-29(17)22-24-7-3-8-25-22)21(30)6-9-27-10-12-28(13-11-27)19-5-2-4-18(14-19)15-23;/h2-5,7-8,14,16H,6,9-13H2,1H3;1H
InChIKeyNIRZGLWCCQDYSE-UHFFFAOYSA-N
XLogP2.66
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride?
The IUPAC name of 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride (CID 22097363) is 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride is Cc1c(C(=O)CCN2CCN(c3cccc(C#N)c3)CC2)cnn1-c1ncccn1.Cl.
What is the InChIKey of 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride?
The InChIKey is NIRZGLWCCQDYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O.ClH/c1-17-20(16-26-29(17)22-24-7-3-8-25-22)21(30)6-9-27-10-12-28(13-11-27)19-5-2-4-18(14-19)15-23;/h2-5,7-8,14,16H,6,9-13H2,1H3;1H.
What are the key properties of 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride?
3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride has a molecular weight of 437.94 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 22097363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).