2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone

C22H23N5O3 — CID 53087750

IUPAC2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1
InChIInChI=1S/C22H23N5O3/c1-30-18-4-2-3-16(13-18)14-21(28)26-9-11-27(12-10-26)22(29)20-15-19(24-25-20)17-5-7-23-8-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,24,25)
InChIKeyXMEXMPKTZVXUEO-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.01
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 53087750) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID53087750
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1
InChIInChI=1S/C22H23N5O3/c1-30-18-4-2-3-16(13-18)14-21(28)26-9-11-27(12-10-26)22(29)20-15-19(24-25-20)17-5-7-23-8-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,24,25)
InChIKeyXMEXMPKTZVXUEO-UHFFFAOYSA-N
XLogP2.01
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
CID 53087835
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110804369
[3-(3-ethylphenoxy)azetidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 70754674
2-(3-methoxyphenyl)-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 56942656
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20906512
6-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182748
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515025
(3,5-dimethoxyphenyl)-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087828
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 55851491
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone (CID 53087750) is 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone is COc1cccc(CC(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is XMEXMPKTZVXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-18-4-2-3-16(13-18)14-21(28)26-9-11-27(12-10-26)22(29)20-15-19(24-25-20)17-5-7-23-8-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,24,25).
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 405.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53087750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).