methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate

C13H17N3O2S — CID 43725038

IUPACmethyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1cn[nH]c1C)c1cccs1
InChIInChI=1S/C13H17N3O2S/c1-9-10(8-15-16-9)7-14-11(6-13(17)18-2)12-4-3-5-19-12/h3-5,8,11,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyKEOPUIVPGHOYGM-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.17
Rot. Bonds6

About methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 43725038) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID43725038
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1cn[nH]c1C)c1cccs1
InChIInChI=1S/C13H17N3O2S/c1-9-10(8-15-16-9)7-14-11(6-13(17)18-2)12-4-3-5-19-12/h3-5,8,11,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyKEOPUIVPGHOYGM-UHFFFAOYSA-N
XLogP2.17
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115951352
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725034
(2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-2-ylpropanamide
CID 99809710
methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 104696216
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115938013
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 66130943
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate (CID 43725038) is methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1cn[nH]c1C)c1cccs1.
What is the InChIKey of methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is KEOPUIVPGHOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-10(8-15-16-9)7-14-11(6-13(17)18-2)12-4-3-5-19-12/h3-5,8,11,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 279.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43725038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).