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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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).