ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate

C13H20N2O2 — CID 90036411

IUPACethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CC2CCCCC2)[nH]n1
InChIInChI=1S/C13H20N2O2/c1-2-17-13(16)12-9-11(14-15-12)8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyUTZCUQYYTMLIMX-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.71
Rot. Bonds4

About ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate

ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate (PubChem CID 90036411) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate
PubChem CID90036411
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CC2CCCCC2)[nH]n1
InChIInChI=1S/C13H20N2O2/c1-2-17-13(16)12-9-11(14-15-12)8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyUTZCUQYYTMLIMX-UHFFFAOYSA-N
XLogP2.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate (CID 90036411) is ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(CC2CCCCC2)[nH]n1.
What is the InChIKey of ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is UTZCUQYYTMLIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-17-13(16)12-9-11(14-15-12)8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate?
ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexylmethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 90036411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).