ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate

C21H23ClN4O3 — CID 42472198

IUPACethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN1CCC[C@H]1CO
InChIInChI=1S/C21H23ClN4O3/c1-2-29-21(28)17-11-24-26(20(17)12-25-9-3-4-15(25)13-27)19-7-8-23-18-10-14(22)5-6-16(18)19/h5-8,10-11,15,27H,2-4,9,12-13H2,1H3/t15-/m0/s1
InChIKeyDRPDQEZVTQETJA-HNNXBMFYSA-N
MW414.89 g/mol
LogP3.21
Rot. Bonds6

About ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate

ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate (PubChem CID 42472198) 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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate
PubChem CID42472198
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Nameethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN1CCC[C@H]1CO
InChIInChI=1S/C21H23ClN4O3/c1-2-29-21(28)17-11-24-26(20(17)12-25-9-3-4-15(25)13-27)19-7-8-23-18-10-14(22)5-6-16(18)19/h5-8,10-11,15,27H,2-4,9,12-13H2,1H3/t15-/m0/s1
InChIKeyDRPDQEZVTQETJA-HNNXBMFYSA-N
XLogP3.21
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate (CID 42472198) is ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN1CCC[C@H]1CO.
What is the InChIKey of ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is DRPDQEZVTQETJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-2-29-21(28)17-11-24-26(20(17)12-25-9-3-4-15(25)13-27)19-7-8-23-18-10-14(22)5-6-16(18)19/h5-8,10-11,15,27H,2-4,9,12-13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-(7-chloroquinolin-4-yl)-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.21, 6 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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 42472198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).