ethyl 3-ethylpyrazole-1-carboxylate

C8H12N2O2 — CID 141329018

IUPACethyl 3-ethylpyrazole-1-carboxylate
SMILESCCOC(=O)n1ccc(CC)n1
InChIInChI=1S/C8H12N2O2/c1-3-7-5-6-10(9-7)8(11)12-4-2/h5-6H,3-4H2,1-2H3
InChIKeyIDQHVEMSZYRKOM-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.45
Rot. Bonds2

About ethyl 3-ethylpyrazole-1-carboxylate

ethyl 3-ethylpyrazole-1-carboxylate (PubChem CID 141329018) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 3-ethylpyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethylpyrazole-1-carboxylate
PubChem CID141329018
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 3-ethylpyrazole-1-carboxylate
SMILESCCOC(=O)n1ccc(CC)n1
InChIInChI=1S/C8H12N2O2/c1-3-7-5-6-10(9-7)8(11)12-4-2/h5-6H,3-4H2,1-2H3
InChIKeyIDQHVEMSZYRKOM-UHFFFAOYSA-N
XLogP1.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(1-methylpyrazol-3-yl)azetidine-1-carboxylate
CID 137658312
Oiorxclmofeflp-uhfffaoysa-
CID 23261567
tert-Butyl (2-(1-methyl-1H-pyrazol-5-yl)ethyl)carbamate
CID 45097908
(2,2-Difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate
CID 59850906
Ethyl 3-(trifluoromethyl)pyrazole-1-carboxylate
CID 123619165
3-Methylpyrazole-1-carboxylate
CID 152767702
Tert-butyl 4-iodo-3-(2,2,2-trifluoroethyl)pyrazole-1-carboxylate
CID 177764457
3-tert-Butyl-pyrazole-1-carboxylic acid
CID 591700
Propan-2-yl 5-butyl-4-iodopyrazole-1-carboxylate
CID 101523579
Ethyl 5-butylpyrazole-1-carboxylate
CID 138979149
2,2,2-trifluoroethyl N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 104626550
2,2,2-trifluoroethyl N-[2-(2-methylpyrazol-3-yl)ethyl]carbamate
CID 104694670

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylpyrazole-1-carboxylate?
The IUPAC name of ethyl 3-ethylpyrazole-1-carboxylate (CID 141329018) is ethyl 3-ethylpyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-ethylpyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-ethylpyrazole-1-carboxylate is CCOC(=O)n1ccc(CC)n1.
What is the InChIKey of ethyl 3-ethylpyrazole-1-carboxylate?
The InChIKey is IDQHVEMSZYRKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-7-5-6-10(9-7)8(11)12-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethylpyrazole-1-carboxylate?
ethyl 3-ethylpyrazole-1-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylpyrazole-1-carboxylate is sourced from PubChem (CID 141329018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).