ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate

C15H25N3O2S — CID 79634827

IUPACethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(Sc2cc(C)nn2C)C1
InChIInChI=1S/C15H25N3O2S/c1-5-20-14(19)15(16-3)8-6-7-12(10-15)21-13-9-11(2)17-18(13)4/h9,12,16H,5-8,10H2,1-4H3
InChIKeyCIDQFDPMAKCMIC-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.28
Rot. Bonds5

About ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate

ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79634827) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79634827
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nameethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(Sc2cc(C)nn2C)C1
InChIInChI=1S/C15H25N3O2S/c1-5-20-14(19)15(16-3)8-6-7-12(10-15)21-13-9-11(2)17-18(13)4/h9,12,16H,5-8,10H2,1-4H3
InChIKeyCIDQFDPMAKCMIC-UHFFFAOYSA-N
XLogP2.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635451
ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
CID 106925222
ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
CID 79634002
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653721
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79641995
[3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propylamino)cyclohexyl]methanol
CID 79640590
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79645238
ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate
CID 79634253
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771
[3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentyl]methanol
CID 79645806

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate (CID 79634827) is ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(Sc2cc(C)nn2C)C1.
What is the InChIKey of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is CIDQFDPMAKCMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-20-14(19)15(16-3)8-6-7-12(10-15)21-13-9-11(2)17-18(13)4/h9,12,16H,5-8,10H2,1-4H3.
What are the key properties of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate?
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).