4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile

C24H24FN5O — CID 26370104

IUPAC4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H24FN5O/c1-17-23(18(2)30(27-17)22-9-7-21(25)8-10-22)24(31)29-13-11-28(12-14-29)16-20-5-3-19(15-26)4-6-20/h3-10H,11-14,16H2,1-2H3
InChIKeyZADLZUWZNWAFMW-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.46
Rot. Bonds4

About 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 26370104) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID26370104
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H24FN5O/c1-17-23(18(2)30(27-17)22-9-7-21(25)8-10-22)24(31)29-13-11-28(12-14-29)16-20-5-3-19(15-26)4-6-20/h3-10H,11-14,16H2,1-2H3
InChIKeyZADLZUWZNWAFMW-UHFFFAOYSA-N
XLogP3.46
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31363447
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56534050
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 37280547
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
4-[[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278956
N-(2-chlorophenyl)-2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 26418980
4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 24543608
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694964
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile (CID 26370104) is 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ZADLZUWZNWAFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-17-23(18(2)30(27-17)22-9-7-21(25)8-10-22)24(31)29-13-11-28(12-14-29)16-20-5-3-19(15-26)4-6-20/h3-10H,11-14,16H2,1-2H3.
What are the key properties of 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 26370104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).