3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C22H22ClN7O — CID 56539056

IUPAC3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CN3CCN(Cn4nccc4-c4ccncc4)CC3)n2)cc1
InChIInChI=1S/C22H22ClN7O/c23-19-3-1-18(2-4-19)22-26-21(31-27-22)15-28-11-13-29(14-12-28)16-30-20(7-10-25-30)17-5-8-24-9-6-17/h1-10H,11-16H2
InChIKeyNAVQVLMZUWLFCK-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.42
Rot. Bonds6

About 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 56539056) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID56539056
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CN3CCN(Cn4nccc4-c4ccncc4)CC3)n2)cc1
InChIInChI=1S/C22H22ClN7O/c23-19-3-1-18(2-4-19)22-26-21(31-27-22)15-28-11-13-29(14-12-28)16-30-20(7-10-25-30)17-5-8-24-9-6-17/h1-10H,11-16H2
InChIKeyNAVQVLMZUWLFCK-UHFFFAOYSA-N
XLogP3.42
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenyl)-5-[(2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
CID 24917376
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 34526668
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55462296
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CID 30971432
3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 16736460
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
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CID 8539727

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 56539056) is 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Clc1ccc(-c2noc(CN3CCN(Cn4nccc4-c4ccncc4)CC3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is NAVQVLMZUWLFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c23-19-3-1-18(2-4-19)22-26-21(31-27-22)15-28-11-13-29(14-12-28)16-30-20(7-10-25-30)17-5-8-24-9-6-17/h1-10H,11-16H2.
What are the key properties of 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 435.92 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56539056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).