ethyl 5-butylpyrazole-1-carboxylate

C10H16N2O2 — CID 138979149

IUPACethyl 5-butylpyrazole-1-carboxylate
SMILESCCCCc1ccnn1C(=O)OCC
InChIInChI=1S/C10H16N2O2/c1-3-5-6-9-7-8-11-12(9)10(13)14-4-2/h7-8H,3-6H2,1-2H3
InChIKeyYNDVABUHIWHCEB-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.23
Rot. Bonds4

About ethyl 5-butylpyrazole-1-carboxylate

ethyl 5-butylpyrazole-1-carboxylate (PubChem CID 138979149) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 5-butylpyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-butylpyrazole-1-carboxylate
PubChem CID138979149
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 5-butylpyrazole-1-carboxylate
SMILESCCCCc1ccnn1C(=O)OCC
InChIInChI=1S/C10H16N2O2/c1-3-5-6-9-7-8-11-12(9)10(13)14-4-2/h7-8H,3-6H2,1-2H3
InChIKeyYNDVABUHIWHCEB-UHFFFAOYSA-N
XLogP2.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-butylpyrazole-1-carboxylate?
The IUPAC name of ethyl 5-butylpyrazole-1-carboxylate (CID 138979149) is ethyl 5-butylpyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-butylpyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-butylpyrazole-1-carboxylate is CCCCc1ccnn1C(=O)OCC.
What is the InChIKey of ethyl 5-butylpyrazole-1-carboxylate?
The InChIKey is YNDVABUHIWHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-5-6-9-7-8-11-12(9)10(13)14-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 5-butylpyrazole-1-carboxylate?
ethyl 5-butylpyrazole-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butylpyrazole-1-carboxylate is sourced from PubChem (CID 138979149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).