ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

C30H31N5O4 — CID 46093342

IUPACethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(OC)cc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C30H31N5O4/c1-3-39-30(37)26-21-27(35(32-26)28-6-4-5-15-31-28)23-9-11-24(12-10-23)33-16-18-34(19-17-33)29(36)20-22-7-13-25(38-2)14-8-22/h4-15,21H,3,16-20H2,1-2H3
InChIKeyXBWDWGSAHKXPJY-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.01
Rot. Bonds8

About ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46093342) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46093342
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Nameethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(OC)cc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C30H31N5O4/c1-3-39-30(37)26-21-27(35(32-26)28-6-4-5-15-31-28)23-9-11-24(12-10-23)33-16-18-34(19-17-33)29(36)20-22-7-13-25(38-2)14-8-22/h4-15,21H,3,16-20H2,1-2H3
InChIKeyXBWDWGSAHKXPJY-UHFFFAOYSA-N
XLogP4.01
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46084973
ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46093303
ethyl 5-[4-[4-(2-acetyloxyacetyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093283
ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46093276
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46109412
ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46085856
ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46084939
ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093406
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46093342) is ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(OC)cc4)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is XBWDWGSAHKXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-3-39-30(37)26-21-27(35(32-26)28-6-4-5-15-31-28)23-9-11-24(12-10-23)33-16-18-34(19-17-33)29(36)20-22-7-13-25(38-2)14-8-22/h4-15,21H,3,16-20H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46093342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).