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

C22H23N5O3 — CID 53087835

IUPAC2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1
InChIInChI=1S/C22H23N5O3/c1-30-18-6-4-16(5-7-18)13-21(28)26-9-11-27(12-10-26)22(29)20-14-19(24-25-20)17-3-2-8-23-15-17/h2-8,14-15H,9-13H2,1H3,(H,24,25)
InChIKeyCYWRXLUBFJNKRU-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.01
Rot. Bonds5

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

2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 53087835) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID53087835
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1
InChIInChI=1S/C22H23N5O3/c1-30-18-6-4-16(5-7-18)13-21(28)26-9-11-27(12-10-26)22(29)20-14-19(24-25-20)17-3-2-8-23-15-17/h2-8,14-15H,9-13H2,1H3,(H,24,25)
InChIKeyCYWRXLUBFJNKRU-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

(3,5-dimethoxyphenyl)-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087828
2-(3-methoxyphenyl)-1-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
CID 53087750
1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 53087851
2-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136816133
[4-(dimethylamino)phenyl]-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087831
6-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 91894557
[4-(cyclopentylmethyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70780803
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527219
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20906512
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 166328912
[3-(dimethylamino)phenyl]-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087830
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 20953309

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone (CID 53087835) is 2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is CYWRXLUBFJNKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-18-6-4-16(5-7-18)13-21(28)26-9-11-27(12-10-26)22(29)20-14-19(24-25-20)17-3-2-8-23-15-17/h2-8,14-15H,9-13H2,1H3,(H,24,25).
What are the key properties of 2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-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-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53087835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).