methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate

C14H25N3O2S — CID 64703307

IUPACmethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1cnn(C)c1)NC(C)C
InChIInChI=1S/C14H25N3O2S/c1-10(2)16-14(4,13(18)19-6)7-11(3)20-12-8-15-17(5)9-12/h8-11,16H,7H2,1-6H3
InChIKeySLMPRIXLTOOFOX-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.22
Rot. Bonds7

About methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate

methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate (PubChem CID 64703307) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
PubChem CID64703307
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Namemethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1cnn(C)c1)NC(C)C
InChIInChI=1S/C14H25N3O2S/c1-10(2)16-14(4,13(18)19-6)7-11(3)20-12-8-15-17(5)9-12/h8-11,16H,7H2,1-6H3
InChIKeySLMPRIXLTOOFOX-UHFFFAOYSA-N
XLogP2.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl (2S)-3-cyclopentyl-2-{4-[(propan-2-yl)sulfanyl]-1H-pyrazol-1-yl}propanoate
CID 58437062
Methyl 3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate
CID 67130975
Methyl 4-methyl-2-[(1-methylpyrazol-4-yl)methylamino]pentanoate
CID 43231090
Methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate
CID 43782294
Methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate
CID 55040708
4-(1-Methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid
CID 55143981
Ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate
CID 55144170
Ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate
CID 55144171
2-Methyl-2-(methylamino)-3-(1-methylpyrazol-4-yl)sulfanylpropanoic acid
CID 61945568
2-(Ethylamino)-2-methyl-3-(1-methylpyrazol-4-yl)sulfanylpropanoic acid
CID 61945569
2-Methyl-3-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)propanoic acid
CID 61945570
2-Methyl-3-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid
CID 61945571

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate (CID 64703307) is methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate is COC(=O)C(C)(CC(C)Sc1cnn(C)c1)NC(C)C.
What is the InChIKey of methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is SLMPRIXLTOOFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-10(2)16-14(4,13(18)19-6)7-11(3)20-12-8-15-17(5)9-12/h8-11,16H,7H2,1-6H3.
What are the key properties of methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate?
methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 299.44 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 64703307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).