4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile

C23H24N5O+ — CID 9317550

IUPAC4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[NH+]2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C23H23N5O/c24-14-19-6-8-21(9-7-19)16-26-10-12-27(13-11-26)23(29)22-15-25-28(18-22)17-20-4-2-1-3-5-20/h1-9,15,18H,10-13,16-17H2/p+1
InChIKeyAMOFDQOYALMJPN-UHFFFAOYSA-O
MW386.48 g/mol
LogP1.34
Rot. Bonds5

About 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile

4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile (PubChem CID 9317550) has the molecular formula C23H24N5O+ and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile
PubChem CID9317550
Molecular FormulaC23H24N5O+
Molecular Weight386.48 g/mol
Exact Mass386.20
IUPAC Name4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[NH+]2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C23H23N5O/c24-14-19-6-8-21(9-7-19)16-26-10-12-27(13-11-26)23(29)22-15-25-28(18-22)17-20-4-2-1-3-5-20/h1-9,15,18H,10-13,16-17H2/p+1
InChIKeyAMOFDQOYALMJPN-UHFFFAOYSA-O
XLogP1.34
TPSA66.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833369
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636679
(1-benzylpyrazol-4-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70718443
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
(1-benzylpyrazol-4-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024012
(1-benzylpyrazol-4-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9474985

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile (CID 9317550) is 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile is N#Cc1ccc(C[NH+]2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)cc1.
What is the InChIKey of 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile?
The InChIKey is AMOFDQOYALMJPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5O/c24-14-19-6-8-21(9-7-19)16-26-10-12-27(13-11-26)23(29)22-15-25-28(18-22)17-20-4-2-1-3-5-20/h1-9,15,18H,10-13,16-17H2/p+1.
What are the key properties of 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile?
4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile has a molecular weight of 386.48 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile is sourced from PubChem (CID 9317550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).