[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C27H26N6O4 — CID 27905541

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C27H26N6O4/c1-36-22-10-5-7-20(17-22)25-23(18-33(30-25)21-8-3-2-4-9-21)26(35)37-19-24(34)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h2-12,17-18H,13-16,19H2,1H3
InChIKeyTWAIMHODYOOJHE-UHFFFAOYSA-N
MW498.54 g/mol
LogP2.84
Rot. Bonds7

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 27905541) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID27905541
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C27H26N6O4/c1-36-22-10-5-7-20(17-22)25-23(18-33(30-25)21-8-3-2-4-9-21)26(35)37-19-24(34)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h2-12,17-18H,13-16,19H2,1H3
InChIKeyTWAIMHODYOOJHE-UHFFFAOYSA-N
XLogP2.84
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
CID 34843851
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26245495
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 23939459
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2357802
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 52573416
(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2475806
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2377631
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531071
(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124693422

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 27905541) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is TWAIMHODYOOJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-36-22-10-5-7-20(17-22)25-23(18-33(30-25)21-8-3-2-4-9-21)26(35)37-19-24(34)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h2-12,17-18H,13-16,19H2,1H3.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 27905541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).