ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate

C12H18N2O2 — CID 71741799

IUPACethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CCCCC2)[nH]n1
InChIInChI=1S/C12H18N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyWRELFJIEXZBPEL-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.63
Rot. Bonds3

About ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate

ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate (PubChem CID 71741799) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate
PubChem CID71741799
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CCCCC2)[nH]n1
InChIInChI=1S/C12H18N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyWRELFJIEXZBPEL-UHFFFAOYSA-N
XLogP2.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate (CID 71741799) is ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(C2CCCCC2)[nH]n1.
What is the InChIKey of ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate?
The InChIKey is WRELFJIEXZBPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate?
ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 71741799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).