methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate

C15H21N3O2S — CID 65192283

IUPACmethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(C)c1cn(C)nc1C)c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-10(12-9-18(3)17-11(12)2)16-13(8-15(19)20-4)14-6-5-7-21-14/h5-7,9-10,13,16H,8H2,1-4H3
InChIKeyBNUOLIWYBITXKU-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.75
Rot. Bonds6

About methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate

methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate (PubChem CID 65192283) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate
PubChem CID65192283
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(C)c1cn(C)nc1C)c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-10(12-9-18(3)17-11(12)2)16-13(8-15(19)20-4)14-6-5-7-21-14/h5-7,9-10,13,16H,8H2,1-4H3
InChIKeyBNUOLIWYBITXKU-UHFFFAOYSA-N
XLogP2.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43725033
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 64630549
methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
N-[(1,3-dimethylpyrazol-4-yl)-thiophen-2-ylmethyl]ethanamine
CID 102803050
(1,3-dimethylpyrazol-4-yl)-thiophen-2-ylmethanamine
CID 102803051
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate (CID 65192283) is methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(C)c1cn(C)nc1C)c1cccs1.
What is the InChIKey of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is BNUOLIWYBITXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10(12-9-18(3)17-11(12)2)16-13(8-15(19)20-4)14-6-5-7-21-14/h5-7,9-10,13,16H,8H2,1-4H3.
What are the key properties of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 307.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 65192283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).