ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate

C22H26N4O4 — CID 45201297

IUPACethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNCC1CCCO1
InChIInChI=1S/C22H26N4O4/c1-3-29-22(28)17-13-24-26(20(17)14-23-12-15-7-6-10-30-15)19-11-21(27)25(2)18-9-5-4-8-16(18)19/h4-5,8-9,11,13,15,23H,3,6-7,10,12,14H2,1-2H3
InChIKeyVQKAFPJGNFNQRZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.17
Rot. Bonds7

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

ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate (PubChem CID 45201297) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
PubChem CID45201297
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nameethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNCC1CCCO1
InChIInChI=1S/C22H26N4O4/c1-3-29-22(28)17-13-24-26(20(17)14-23-12-15-7-6-10-30-15)19-11-21(27)25(2)18-9-5-4-8-16(18)19/h4-5,8-9,11,13,15,23H,3,6-7,10,12,14H2,1-2H3
InChIKeyVQKAFPJGNFNQRZ-UHFFFAOYSA-N
XLogP2.17
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate (CID 45201297) is ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNCC1CCCO1.
What is the InChIKey of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is VQKAFPJGNFNQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-29-22(28)17-13-24-26(20(17)14-23-12-15-7-6-10-30-15)19-11-21(27)25(2)18-9-5-4-8-16(18)19/h4-5,8-9,11,13,15,23H,3,6-7,10,12,14H2,1-2H3.
What are the key properties of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 45201297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).