ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate

C12H18N2O2 — CID 140728967

IUPACethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(n2cccn2)CCCCC1
InChIInChI=1S/C12H18N2O2/c1-2-16-11(15)12(7-4-3-5-8-12)14-10-6-9-13-14/h6,9-10H,2-5,7-8H2,1H3
InChIKeyAHDROFMNRGWPGL-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.11
Rot. Bonds3

About ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate

ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate (PubChem CID 140728967) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate
PubChem CID140728967
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(n2cccn2)CCCCC1
InChIInChI=1S/C12H18N2O2/c1-2-16-11(15)12(7-4-3-5-8-12)14-10-6-9-13-14/h6,9-10H,2-5,7-8H2,1H3
InChIKeyAHDROFMNRGWPGL-UHFFFAOYSA-N
XLogP2.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate (CID 140728967) is ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate is CCOC(=O)C1(n2cccn2)CCCCC1.
What is the InChIKey of ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate?
The InChIKey is AHDROFMNRGWPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-16-11(15)12(7-4-3-5-8-12)14-10-6-9-13-14/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate?
ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 140728967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).