methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate

C16H20N4O3S — CID 122150516

IUPACmethyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1ccc(NC(=O)N[C@@H](C)c2ccccc2SC)n1
InChIInChI=1S/C16H20N4O3S/c1-11(12-6-4-5-7-13(12)24-3)17-16(22)18-14-8-9-20(19-14)10-15(21)23-2/h4-9,11H,10H2,1-3H3,(H2,17,18,19,22)/t11-/m0/s1
InChIKeyVRUONHHBQJGBHZ-NSHDSACASA-N
MW348.43 g/mol
LogP2.66
Rot. Bonds6

About methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate

methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate (PubChem CID 122150516) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate
PubChem CID122150516
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namemethyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1ccc(NC(=O)N[C@@H](C)c2ccccc2SC)n1
InChIInChI=1S/C16H20N4O3S/c1-11(12-6-4-5-7-13(12)24-3)17-16(22)18-14-8-9-20(19-14)10-15(21)23-2/h4-9,11H,10H2,1-3H3,(H2,17,18,19,22)/t11-/m0/s1
InChIKeyVRUONHHBQJGBHZ-NSHDSACASA-N
XLogP2.66
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate with MolForge

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Related Compounds

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methyl 2-[3-[[2-amino-2-(4-methylphenyl)acetyl]amino]pyrazol-1-yl]acetate
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1-(3-phenoxybutan-2-yl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
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2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate (CID 122150516) is methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate is COC(=O)Cn1ccc(NC(=O)N[C@@H](C)c2ccccc2SC)n1.
What is the InChIKey of methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate?
The InChIKey is VRUONHHBQJGBHZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-11(12-6-4-5-7-13(12)24-3)17-16(22)18-14-8-9-20(19-14)10-15(21)23-2/h4-9,11H,10H2,1-3H3,(H2,17,18,19,22)/t11-/m0/s1.
What are the key properties of methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate?
methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate has a molecular weight of 348.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoylamino]pyrazol-1-yl]acetate is sourced from PubChem (CID 122150516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).