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

C15H25N3O2 — CID 79641995

IUPACethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(n2nc(C)cc2C)C1
InChIInChI=1S/C15H25N3O2/c1-5-20-14(19)15(16-4)8-6-7-13(10-15)18-12(3)9-11(2)17-18/h9,13,16H,5-8,10H2,1-4H3
InChIKeyWTAYIUWVSAOVCJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.14
Rot. Bonds4

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

ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79641995) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79641995
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nameethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(n2nc(C)cc2C)C1
InChIInChI=1S/C15H25N3O2/c1-5-20-14(19)15(16-4)8-6-7-13(10-15)18-12(3)9-11(2)17-18/h9,13,16H,5-8,10H2,1-4H3
InChIKeyWTAYIUWVSAOVCJ-UHFFFAOYSA-N
XLogP2.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate
CID 79634253
methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79634142
ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79638065
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827
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-(2-ethylpyrrolidin-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79636182
ethyl 1-(methylamino)-3-(2-methylpiperidin-1-yl)cyclohexane-1-carboxylate
CID 79637035
methyl 3-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79634428
ethyl 1-(methylamino)-3-pyrrolidin-1-ylcyclopentane-1-carboxylate
CID 79649541

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate (CID 79641995) is ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(n2nc(C)cc2C)C1.
What is the InChIKey of ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is WTAYIUWVSAOVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-20-14(19)15(16-4)8-6-7-13(10-15)18-12(3)9-11(2)17-18/h9,13,16H,5-8,10H2,1-4H3.
What are the key properties of ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate?
ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79641995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).