ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate

C21H23ClN4O3 — CID 42274611

IUPACethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CNC[C@H]1CCCO1
InChIInChI=1S/C21H23ClN4O3/c1-2-28-21(27)17-12-25-26(20(17)13-23-11-15-4-3-9-29-15)19-7-8-24-18-10-14(22)5-6-16(18)19/h5-8,10,12,15,23H,2-4,9,11,13H2,1H3/t15-/m1/s1
InChIKeyBSUKXFZRZCQEKA-OAHLLOKOSA-N
MW414.89 g/mol
LogP3.52
Rot. Bonds7

About ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate

ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate (PubChem CID 42274611) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate
PubChem CID42274611
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Nameethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CNC[C@H]1CCCO1
InChIInChI=1S/C21H23ClN4O3/c1-2-28-21(27)17-12-25-26(20(17)13-23-11-15-4-3-9-29-15)19-7-8-24-18-10-14(22)5-6-16(18)19/h5-8,10,12,15,23H,2-4,9,11,13H2,1H3/t15-/m1/s1
InChIKeyBSUKXFZRZCQEKA-OAHLLOKOSA-N
XLogP3.52
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 45201297
ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 116631011
ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 45182864
ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 162661132
ethyl 4-[[(2R)-oxolan-2-yl]methylamino]quinoline-3-carboxylate
CID 94374245
ethyl 1-methyl-5-[[(2S)-oxolan-2-yl]methoxymethyl]pyrazole-4-carboxylate
CID 124573694
N-[(1-ethyl-4-methylpyrazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124932035
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate
CID 106493651
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
7-chloro-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide
CID 31883572
ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate
CID 133346351

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate (CID 42274611) is ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CNC[C@H]1CCCO1.
What is the InChIKey of ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is BSUKXFZRZCQEKA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-2-28-21(27)17-12-25-26(20(17)13-23-11-15-4-3-9-29-15)19-7-8-24-18-10-14(22)5-6-16(18)19/h5-8,10,12,15,23H,2-4,9,11,13H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate?
ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 42274611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).