ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate

C10H17N3O2 — CID 64578531

IUPACethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCc1ccn[nH]1
InChIInChI=1S/C10H17N3O2/c1-2-15-10(14)4-3-6-11-8-9-5-7-12-13-9/h5,7,11H,2-4,6,8H2,1H3,(H,12,13)
InChIKeyWXQKZQLABSSFTI-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.84
Rot. Bonds7

About ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate

ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate (PubChem CID 64578531) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate
PubChem CID64578531
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCc1ccn[nH]1
InChIInChI=1S/C10H17N3O2/c1-2-15-10(14)4-3-6-11-8-9-5-7-12-13-9/h5,7,11H,2-4,6,8H2,1H3,(H,12,13)
InChIKeyWXQKZQLABSSFTI-UHFFFAOYSA-N
XLogP0.84
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.84
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

ethyl 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]propanoate
CID 79040354
ethyl 2-(1H-pyrazol-5-ylmethylsulfamoyl)acetate
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ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 64578922
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
1-(1H-pyrazol-5-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285482
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 64579885
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate
CID 60696105

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate?
The IUPAC name of ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate (CID 64578531) is ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate?
The canonical SMILES for ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate is CCOC(=O)CCCNCc1ccn[nH]1.
What is the InChIKey of ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate?
The InChIKey is WXQKZQLABSSFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-2-15-10(14)4-3-6-11-8-9-5-7-12-13-9/h5,7,11H,2-4,6,8H2,1H3,(H,12,13).
What are the key properties of ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate?
ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate has a molecular weight of 211.26 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate is sourced from PubChem (CID 64578531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).