ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate

C16H27N3O2 — CID 79634253

IUPACethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(n2nc(C)c(C)c2C)C1
InChIInChI=1S/C16H27N3O2/c1-6-21-15(20)16(17-5)9-7-8-14(10-16)19-13(4)11(2)12(3)18-19/h14,17H,6-10H2,1-5H3
InChIKeyDSCHHFALKRZQDS-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.44
Rot. Bonds4

About ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate

ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 79634253) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate
PubChem CID79634253
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(n2nc(C)c(C)c2C)C1
InChIInChI=1S/C16H27N3O2/c1-6-21-15(20)16(17-5)9-7-8-14(10-16)19-13(4)11(2)12(3)18-19/h14,17H,6-10H2,1-5H3
InChIKeyDSCHHFALKRZQDS-UHFFFAOYSA-N
XLogP2.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79641995
ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79638065
ethyl 1-(methylamino)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79636962
ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate
CID 79651185
ethyl 3-(2,6-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79626926
ethyl 1-(methylamino)-3-(2-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 79636107
ethyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclopentane-1-carboxylate
CID 79646189
ethyl 3-(2-ethylpyrrolidin-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79636182
ethyl 1-(methylamino)-3-(2-methylpiperidin-1-yl)cyclohexane-1-carboxylate
CID 79637035
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 1-(methylamino)-3-pyrrolidin-1-ylcyclopentane-1-carboxylate
CID 79649541
ethyl 3-(3-methoxypiperidin-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 102966602

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate (CID 79634253) is ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(n2nc(C)c(C)c2C)C1.
What is the InChIKey of ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is DSCHHFALKRZQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-6-21-15(20)16(17-5)9-7-8-14(10-16)19-13(4)11(2)12(3)18-19/h14,17H,6-10H2,1-5H3.
What are the key properties of ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate?
ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).