4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile

C18H16N6O — CID 133336920

IUPAC4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile
SMILESCn1cc(N2CCN(c3c(C#N)cnc4ccccc34)CC2=O)cn1
InChIInChI=1S/C18H16N6O/c1-22-11-14(10-21-22)24-7-6-23(12-17(24)25)18-13(8-19)9-20-16-5-3-2-4-15(16)18/h2-5,9-11H,6-7,12H2,1H3
InChIKeyITJUDGGDUDOZMO-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.69
Rot. Bonds2

About 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile

4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 133336920) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile
PubChem CID133336920
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile
SMILESCn1cc(N2CCN(c3c(C#N)cnc4ccccc34)CC2=O)cn1
InChIInChI=1S/C18H16N6O/c1-22-11-14(10-21-22)24-7-6-23(12-17(24)25)18-13(8-19)9-20-16-5-3-2-4-15(16)18/h2-5,9-11H,6-7,12H2,1H3
InChIKeyITJUDGGDUDOZMO-UHFFFAOYSA-N
XLogP1.69
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,8-dimethyl-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile
CID 133336885
4-(4-methyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 43669097
1-(1-methylpyrazol-4-yl)-4-(3-methylquinoxalin-2-yl)piperazin-2-one
CID 133336819
4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 78885767
4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbonitrile
CID 43669154
4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinoline-3-carbonitrile
CID 133365012
4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 133342726
4-(3-methylpiperazin-1-yl)quinoline-3-carbonitrile
CID 55076424
4-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133469371
4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]quinoline-3-carbonitrile
CID 133486256
1-(1-methylpyrazol-4-yl)-4-(6-methylquinazolin-4-yl)piperazin-2-one
CID 133336905
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile
CID 71861507

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile (CID 133336920) is 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile is Cn1cc(N2CCN(c3c(C#N)cnc4ccccc34)CC2=O)cn1.
What is the InChIKey of 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is ITJUDGGDUDOZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-22-11-14(10-21-22)24-7-6-23(12-17(24)25)18-13(8-19)9-20-16-5-3-2-4-15(16)18/h2-5,9-11H,6-7,12H2,1H3.
What are the key properties of 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile?
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 332.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 133336920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).