ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate

C15H27N3O2S — CID 64704319

IUPACethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)Sc1cc(C)nn1C)C(=O)OCC
InChIInChI=1S/C15H27N3O2S/c1-7-16-15(5,14(19)20-8-2)10-12(4)21-13-9-11(3)17-18(13)6/h9,12,16H,7-8,10H2,1-6H3
InChIKeySIGJEAITTYZDOD-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.53
Rot. Bonds8

About ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate

ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate (PubChem CID 64704319) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate
PubChem CID64704319
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Nameethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)Sc1cc(C)nn1C)C(=O)OCC
InChIInChI=1S/C15H27N3O2S/c1-7-16-15(5,14(19)20-8-2)10-12(4)21-13-9-11(3)17-18(13)6/h9,12,16H,7-8,10H2,1-6H3
InChIKeySIGJEAITTYZDOD-UHFFFAOYSA-N
XLogP2.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
CID 64709365
ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate
CID 64710521
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 62403592
ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate
CID 64703505
ethyl 2-(ethylamino)-2-methyl-4-(4-methylpyrazol-1-yl)pentanoate
CID 64705259
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703746
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
ethyl 2-(ethylamino)-2-methyl-4-piperidin-1-ylpentanoate
CID 64727597
ethyl 2-(ethylamino)-2-methyl-4-pentoxypentanoate
CID 64719572
N-(2,5-dimethylpyrazol-3-yl)-2-ethoxypropanamide
CID 60555284

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate?
The IUPAC name of ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate (CID 64704319) is ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate.
What is the SMILES notation for ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate?
The canonical SMILES for ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate is CCNC(C)(CC(C)Sc1cc(C)nn1C)C(=O)OCC.
What is the InChIKey of ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate?
The InChIKey is SIGJEAITTYZDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-7-16-15(5,14(19)20-8-2)10-12(4)21-13-9-11(3)17-18(13)6/h9,12,16H,7-8,10H2,1-6H3.
What are the key properties of ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate?
ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate has a molecular weight of 313.47 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate is sourced from PubChem (CID 64704319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).