ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate

C9H13ClN2O2 — CID 14793330

IUPACethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(CC)nn1C
InChIInChI=1S/C9H13ClN2O2/c1-4-6-7(10)8(12(3)11-6)9(13)14-5-2/h4-5H2,1-3H3
InChIKeyCUKJHWLTDJWPHN-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.81
Rot. Bonds3

About ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate

ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 14793330) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID14793330
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Nameethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(CC)nn1C
InChIInChI=1S/C9H13ClN2O2/c1-4-6-7(10)8(12(3)11-6)9(13)14-5-2/h4-5H2,1-3H3
InChIKeyCUKJHWLTDJWPHN-UHFFFAOYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 14770682
Ethyl 4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 1229863
ethyl 4-(chloromethyl)-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 165663731
2-(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-yl)-5-ethyl-1,3,4-oxadiazole
CID 10633824
2-butyl-5-(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-yl)-1,3,4-oxadiazole
CID 10801890
methyl 3-chloro-4H,6H,7H-pyrazolo[3,2-c][1,4]oxazine-2-carboxylate
CID 155858280
Ethyl 4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 14460743
Ethyl 4-chloro-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 14793346
Ethyl 3-ethyl-1-methyl-1H-pyrazole-5-carboxylate
CID 15131401
Ethyl 4-(chloromethyl)-1,3-dimethylpyrazole-5-carboxylate
CID 22356647
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-propyl-, ethyl ester
CID 10176532
4-Chloro-5-(2-fluoro-1,1-dimethyl-ethyl)-2-methyl-2H-pyrazole-3-carboxylic acid
CID 58425463

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate (CID 14793330) is ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(CC)nn1C.
What is the InChIKey of ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is CUKJHWLTDJWPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-4-6-7(10)8(12(3)11-6)9(13)14-5-2/h4-5H2,1-3H3.
What are the key properties of ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate?
ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 216.67 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 14793330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).