ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate

C26H28N6O3 — CID 26341960

IUPACethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H28N6O3/c1-3-35-26(34)20-17-28-32(22-16-25(33)29(2)21-9-5-4-8-19(21)22)23(20)18-30-12-14-31(15-13-30)24-10-6-7-11-27-24/h4-11,16-17H,3,12-15,18H2,1-2H3
InChIKeyVCJXNEUDNOQPSL-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.62
Rot. Bonds6

About ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate

ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate (PubChem CID 26341960) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate
PubChem CID26341960
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Nameethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H28N6O3/c1-3-35-26(34)20-17-28-32(22-16-25(33)29(2)21-9-5-4-8-19(21)22)23(20)18-30-12-14-31(15-13-30)24-10-6-7-11-27-24/h4-11,16-17H,3,12-15,18H2,1-2H3
InChIKeyVCJXNEUDNOQPSL-UHFFFAOYSA-N
XLogP2.62
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

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5-propyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate (CID 26341960) is ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN1CCN(c2ccccn2)CC1.
What is the InChIKey of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate?
The InChIKey is VCJXNEUDNOQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-3-35-26(34)20-17-28-32(22-16-25(33)29(2)21-9-5-4-8-19(21)22)23(20)18-30-12-14-31(15-13-30)24-10-6-7-11-27-24/h4-11,16-17H,3,12-15,18H2,1-2H3.
What are the key properties of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate?
ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 26341960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).