ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate

C17H16ClN3O3 — CID 134178614

IUPACethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CO
InChIInChI=1S/C17H16ClN3O3/c1-2-24-17(23)14-9-21(20-16(14)10-22)8-11-3-4-15-12(5-11)6-13(18)7-19-15/h3-7,9,22H,2,8,10H2,1H3
InChIKeyZMLMKNXUYJKTFE-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.80
Rot. Bonds5

About ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate

ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate (PubChem CID 134178614) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
PubChem CID134178614
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CO
InChIInChI=1S/C17H16ClN3O3/c1-2-24-17(23)14-9-21(20-16(14)10-22)8-11-3-4-15-12(5-11)6-13(18)7-19-15/h3-7,9,22H,2,8,10H2,1H3
InChIKeyZMLMKNXUYJKTFE-UHFFFAOYSA-N
XLogP2.80
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
1-[(3-chloroquinolin-6-yl)methyl]-2-(hydroxymethyl)imidazole-4-carboxamide
CID 135354693
ethane;ethyl 2-[2-[2-(3-chloroquinolin-6-yl)acetyl]hydrazinyl]-2-oxoacetate
CID 145441118
1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
CID 145441016
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline
CID 138658494
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
CID 158099732

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate (CID 134178614) is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CO.
What is the InChIKey of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate?
The InChIKey is ZMLMKNXUYJKTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-2-24-17(23)14-9-21(20-16(14)10-22)8-11-3-4-15-12(5-11)6-13(18)7-19-15/h3-7,9,22H,2,8,10H2,1H3.
What are the key properties of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate?
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134178614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).