ethyl 5-ethyl-1-methylpyrazole-4-carboxylate

C9H14N2O2 — CID 14003890

IUPACethyl 5-ethyl-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CC
InChIInChI=1S/C9H14N2O2/c1-4-8-7(6-10-11(8)3)9(12)13-5-2/h6H,4-5H2,1-3H3
InChIKeyBOPLBCKURJDPFH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds3

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

ethyl 5-ethyl-1-methylpyrazole-4-carboxylate (PubChem CID 14003890) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 5-ethyl-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-1-methylpyrazole-4-carboxylate
PubChem CID14003890
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 5-ethyl-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CC
InChIInChI=1S/C9H14N2O2/c1-4-8-7(6-10-11(8)3)9(12)13-5-2/h6H,4-5H2,1-3H3
InChIKeyBOPLBCKURJDPFH-UHFFFAOYSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-ethyl-1-methylpyrazole-4-carboxylate (CID 14003890) is ethyl 5-ethyl-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-ethyl-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CC.
What is the InChIKey of ethyl 5-ethyl-1-methylpyrazole-4-carboxylate?
The InChIKey is BOPLBCKURJDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-8-7(6-10-11(8)3)9(12)13-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 5-ethyl-1-methylpyrazole-4-carboxylate?
ethyl 5-ethyl-1-methylpyrazole-4-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 14003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).