methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate

C12H19N3O3S — CID 66113995

IUPACmethyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSCC(=O)Nc1c(C)n[nH]c1C
InChIInChI=1S/C12H19N3O3S/c1-7(12(17)18-4)5-19-6-10(16)13-11-8(2)14-15-9(11)3/h7H,5-6H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyWMSCQGBOTOLZPI-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.51
Rot. Bonds6

About methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate

methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate (PubChem CID 66113995) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
PubChem CID66113995
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSCC(=O)Nc1c(C)n[nH]c1C
InChIInChI=1S/C12H19N3O3S/c1-7(12(17)18-4)5-19-6-10(16)13-11-8(2)14-15-9(11)3/h7H,5-6H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyWMSCQGBOTOLZPI-UHFFFAOYSA-N
XLogP1.51
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methylbutanamide
CID 43399085
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-ethylsulfanylpropan-2-yl(methyl)amino]acetamide
CID 71868828
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanamide
CID 910778
2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237424
2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 43237597
3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238065
2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 43249633
2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385475
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 43389900
2-butylsulfanyl-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 43397444
2-(Tert-butylthio)-N-(3,5-dimethyl-1h-pyrazol-4-yl)acetamide
CID 43398207
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methylsulfanylpropanamide
CID 43546386

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate (CID 66113995) is methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate is COC(=O)C(C)CSCC(=O)Nc1c(C)n[nH]c1C.
What is the InChIKey of methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate?
The InChIKey is WMSCQGBOTOLZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7(12(17)18-4)5-19-6-10(16)13-11-8(2)14-15-9(11)3/h7H,5-6H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate?
methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate has a molecular weight of 285.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66113995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).