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

C15H21N3O2S — CID 43782280

IUPACmethyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-10(2)7-12(15(19)20-3)16-8-11-9-17-18-14(11)13-5-4-6-21-13/h4-6,9-10,12,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyWOQKVKVBWIENHR-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.82
Rot. Bonds7

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

methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate (PubChem CID 43782280) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate
PubChem CID43782280
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-10(2)7-12(15(19)20-3)16-8-11-9-17-18-14(11)13-5-4-6-21-13/h4-6,9-10,12,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyWOQKVKVBWIENHR-UHFFFAOYSA-N
XLogP2.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate (CID 43782280) is methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate is COC(=O)C(CC(C)C)NCc1cn[nH]c1-c1cccs1.
What is the InChIKey of methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate?
The InChIKey is WOQKVKVBWIENHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10(2)7-12(15(19)20-3)16-8-11-9-17-18-14(11)13-5-4-6-21-13/h4-6,9-10,12,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate?
methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate has a molecular weight of 307.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate is sourced from PubChem (CID 43782280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).