butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate

C20H38N2O2 — CID 143116712

IUPACbutane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate
SMILESCC.CCCC.CCOC(=O)c1cc(CC)n(C2CCCCC2)n1
InChIInChI=1S/C14H22N2O2.C4H10.C2H6/c1-3-11-10-13(14(17)18-4-2)15-16(11)12-8-6-5-7-9-12;1-3-4-2;1-2/h10,12H,3-9H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyXRXMLFOTNHOHAR-UHFFFAOYSA-N
MW338.54 g/mol
LogP5.96
Rot. Bonds5

About butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate

butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate (PubChem CID 143116712) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namebutane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate
PubChem CID143116712
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Namebutane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate
SMILESCC.CCCC.CCOC(=O)c1cc(CC)n(C2CCCCC2)n1
InChIInChI=1S/C14H22N2O2.C4H10.C2H6/c1-3-11-10-13(14(17)18-4-2)15-16(11)12-8-6-5-7-9-12;1-3-4-2;1-2/h10,12H,3-9H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyXRXMLFOTNHOHAR-UHFFFAOYSA-N
XLogP5.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate?
The IUPAC name of butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate (CID 143116712) is butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate.
What is the SMILES notation for butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate?
The canonical SMILES for butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate is CC.CCCC.CCOC(=O)c1cc(CC)n(C2CCCCC2)n1.
What is the InChIKey of butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate?
The InChIKey is XRXMLFOTNHOHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.C4H10.C2H6/c1-3-11-10-13(14(17)18-4-2)15-16(11)12-8-6-5-7-9-12;1-3-4-2;1-2/h10,12H,3-9H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate?
butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate has a molecular weight of 338.54 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 143116712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).