1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile

C20H25N5O2 — CID 163490404

IUPAC1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C#N)c(C)c3C)CC2)ccc1C
InChIInChI=1S/C20H25N5O2/c1-14-5-6-17(11-19(14)27-4)23-7-9-24(10-8-23)20(26)13-25-16(3)15(2)18(12-21)22-25/h5-6,11H,7-10,13H2,1-4H3
InChIKeyCMCRRJXZUZTMBT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.04
Rot. Bonds4

About 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile

1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile (PubChem CID 163490404) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile
PubChem CID163490404
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C#N)c(C)c3C)CC2)ccc1C
InChIInChI=1S/C20H25N5O2/c1-14-5-6-17(11-19(14)27-4)23-7-9-24(10-8-23)20(26)13-25-16(3)15(2)18(12-21)22-25/h5-6,11H,7-10,13H2,1-4H3
InChIKeyCMCRRJXZUZTMBT-UHFFFAOYSA-N
XLogP2.04
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 135974478
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-(1-methyl-7aH-pyrazolo[3,4-c]pyridin-2-yl)ethanone
CID 143383883
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-3-methyl-5-propan-2-ylpyrazol-1-yl)ethanone
CID 142843277
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829636
2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 163998122
2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone
CID 161106731
1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 158237332
2-[4-chloro-5-methyl-3-[methyl(pentyl)amino]pyrazol-1-yl]-1-[4-(4-ethyl-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061747

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile?
The IUPAC name of 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile (CID 163490404) is 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile?
The canonical SMILES for 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile is COc1cc(N2CCN(C(=O)Cn3nc(C#N)c(C)c3C)CC2)ccc1C.
What is the InChIKey of 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile?
The InChIKey is CMCRRJXZUZTMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-14-5-6-17(11-19(14)27-4)23-7-9-24(10-8-23)20(26)13-25-16(3)15(2)18(12-21)22-25/h5-6,11H,7-10,13H2,1-4H3.
What are the key properties of 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile?
1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile has a molecular weight of 367.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile is sourced from PubChem (CID 163490404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).