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

C16H21N3O2 — CID 64578922

IUPACethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-21-15(20)9-6-10-17-11-14-12-18-19-16(14)13-7-4-3-5-8-13/h3-5,7-8,12,17H,2,6,9-11H2,1H3,(H,18,19)
InChIKeyJRIHAWVIJHPUPK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.51
Rot. Bonds8

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

ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate (PubChem CID 64578922) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
PubChem CID64578922
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-21-15(20)9-6-10-17-11-14-12-18-19-16(14)13-7-4-3-5-8-13/h3-5,7-8,12,17H,2,6,9-11H2,1H3,(H,18,19)
InChIKeyJRIHAWVIJHPUPK-UHFFFAOYSA-N
XLogP2.51
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 103643047
N,N-dimethyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]acetamide
CID 60664694
2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]-N-propylacetamide
CID 60663784
N'-phenyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine
CID 166195819
N-(6-methyl-2-pyridinyl)-3-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propanamide
CID 86854953
ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate
CID 64578531
N,2,2-trimethyl-3-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propanamide
CID 103824423
2-ethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 115655543
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
CID 65072383
methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 61142712

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate (CID 64578922) is ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cn[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate?
The InChIKey is JRIHAWVIJHPUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-21-15(20)9-6-10-17-11-14-12-18-19-16(14)13-7-4-3-5-8-13/h3-5,7-8,12,17H,2,6,9-11H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate?
ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate has a molecular weight of 287.36 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 64578922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).