ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate

C15H27N3O2S — CID 64703505

IUPACethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)Sc1cnn(C)c1)C(=O)OCC
InChIInChI=1S/C15H27N3O2S/c1-6-8-16-15(4,14(19)20-7-2)9-12(3)21-13-10-17-18(5)11-13/h10-12,16H,6-9H2,1-5H3
InChIKeyNMJNGLRUSMUWPU-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.61
Rot. Bonds9

About ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate

ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate (PubChem CID 64703505) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate
PubChem CID64703505
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Nameethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)Sc1cnn(C)c1)C(=O)OCC
InChIInChI=1S/C15H27N3O2S/c1-6-8-16-15(4,14(19)20-7-2)9-12(3)21-13-10-17-18(5)11-13/h10-12,16H,6-9H2,1-5H3
InChIKeyNMJNGLRUSMUWPU-UHFFFAOYSA-N
XLogP2.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanamide
CID 64702917
2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentan-1-ol
CID 64818569
methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
CID 64703307
2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 64705302
methyl 2-(cyclopropylamino)-2-methyl-4-(1-methylpyrazol-4-yl)sulfanylpentanoate
CID 64705687
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
CID 104603976
ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate
CID 64704319
N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine
CID 62582315
ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
CID 155822437
ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
CID 64704559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate?
The IUPAC name of ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate (CID 64703505) is ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate.
What is the SMILES notation for ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate?
The canonical SMILES for ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate is CCCNC(C)(CC(C)Sc1cnn(C)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate?
The InChIKey is NMJNGLRUSMUWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-6-8-16-15(4,14(19)20-7-2)9-12(3)21-13-10-17-18(5)11-13/h10-12,16H,6-9H2,1-5H3.
What are the key properties of ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate?
ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate has a molecular weight of 313.47 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate is sourced from PubChem (CID 64703505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).