4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H32N8 — CID 126740107

IUPAC4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCc1nn(CC)cc1-c1cc(-c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C31H32N8/c1-3-29-28(22-38(4-2)35-29)25-16-27(31-26(17-32)19-34-39(31)21-25)24-10-11-30(33-18-24)37-14-12-36(13-15-37)20-23-8-6-5-7-9-23/h5-11,16,18-19,21-22H,3-4,12-15,20H2,1-2H3
InChIKeyBMUHPMRSDYFXKH-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.04
Rot. Bonds7

About 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 126740107) has the molecular formula C31H32N8 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID126740107
Molecular FormulaC31H32N8
Molecular Weight516.65 g/mol
Exact Mass516.27
IUPAC Name4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCc1nn(CC)cc1-c1cc(-c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C31H32N8/c1-3-29-28(22-38(4-2)35-29)25-16-27(31-26(17-32)19-34-39(31)21-25)24-10-11-30(33-18-24)37-14-12-36(13-15-37)20-23-8-6-5-7-9-23/h5-11,16,18-19,21-22H,3-4,12-15,20H2,1-2H3
InChIKeyBMUHPMRSDYFXKH-UHFFFAOYSA-N
XLogP5.04
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 126740107) is 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is CCc1nn(CC)cc1-c1cc(-c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is BMUHPMRSDYFXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8/c1-3-29-28(22-38(4-2)35-29)25-16-27(31-26(17-32)19-34-39(31)21-25)24-10-11-30(33-18-24)37-14-12-36(13-15-37)20-23-8-6-5-7-9-23/h5-11,16,18-19,21-22H,3-4,12-15,20H2,1-2H3.
What are the key properties of 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 516.65 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-(1,3-diethylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 126740107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).