ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate

C16H19ClN2O3 — CID 175407542

IUPACethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)c(Cl)c1CCOC
InChIInChI=1S/C16H19ClN2O3/c1-3-22-16(20)14-13(9-10-21-2)15(17)19(18-14)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
InChIKeyJYNAUXXNKLJTNM-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.95
Rot. Bonds7

About ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate

ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate (PubChem CID 175407542) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
PubChem CID175407542
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Nameethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)c(Cl)c1CCOC
InChIInChI=1S/C16H19ClN2O3/c1-3-22-16(20)14-13(9-10-21-2)15(17)19(18-14)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
InChIKeyJYNAUXXNKLJTNM-UHFFFAOYSA-N
XLogP2.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
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ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate
CID 175092016
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
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CID 55828227
ethyl 1-(3-methoxypropyl)indazole-3-carboxylate
CID 90286417
ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate
CID 15389584
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 140938976
N,1-dibenzyl-5-chloro-N-(2-methoxyethyl)-3-methylpyrazole-4-carboxamide
CID 134028333

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate (CID 175407542) is ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccccc2)c(Cl)c1CCOC.
What is the InChIKey of ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate?
The InChIKey is JYNAUXXNKLJTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-3-22-16(20)14-13(9-10-21-2)15(17)19(18-14)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate?
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 175407542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).