ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate

C14H19N3O2S — CID 64579304

IUPACethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C14H19N3O2S/c1-2-19-13(18)6-3-7-15-9-11-10-16-17-14(11)12-5-4-8-20-12/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyLRIHIGIRVJNFBC-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.57
Rot. Bonds8

About ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate

ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate (PubChem CID 64579304) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
PubChem CID64579304
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C14H19N3O2S/c1-2-19-13(18)6-3-7-15-9-11-10-16-17-14(11)12-5-4-8-20-12/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyLRIHIGIRVJNFBC-UHFFFAOYSA-N
XLogP2.57
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate (CID 64579304) is ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate?
The InChIKey is LRIHIGIRVJNFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-2-19-13(18)6-3-7-15-9-11-10-16-17-14(11)12-5-4-8-20-12/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate?
ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate has a molecular weight of 293.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 64579304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).