4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile

C26H23FN6O — CID 39322161

IUPAC4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)CC2)cc1
InChIInChI=1S/C26H23FN6O/c27-23-5-1-2-6-24(23)33-25(31-11-3-4-12-31)22(18-29-33)26(34)32-15-13-30(14-16-32)19-21-9-7-20(17-28)8-10-21/h1-12,18H,13-16,19H2
InChIKeyPAEHYNNVUJDCLQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.63
Rot. Bonds5

About 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 39322161) has the molecular formula C26H23FN6O and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID39322161
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC Name4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)CC2)cc1
InChIInChI=1S/C26H23FN6O/c27-23-5-1-2-6-24(23)33-25(31-11-3-4-12-31)22(18-29-33)26(34)32-15-13-30(14-16-32)19-21-9-7-20(17-28)8-10-21/h1-12,18H,13-16,19H2
InChIKeyPAEHYNNVUJDCLQ-UHFFFAOYSA-N
XLogP3.63
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(cyclopropylmethyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 55890675
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533740
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55577511
2-[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55582276
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 51935623
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 39699272
N-[1-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353910
(4-ethylpiperazin-1-yl)-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 134023843
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 37393924
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 37077198
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile (CID 39322161) is 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)CC2)cc1.
What is the InChIKey of 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is PAEHYNNVUJDCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O/c27-23-5-1-2-6-24(23)33-25(31-11-3-4-12-31)22(18-29-33)26(34)32-15-13-30(14-16-32)19-21-9-7-20(17-28)8-10-21/h1-12,18H,13-16,19H2.
What are the key properties of 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 454.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 39322161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).