ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate

C15H19N3O2 — CID 60861163

IUPACethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate
SMILESCCOC(=O)CCC(N)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)9-8-14(16)12-10-17-18(11-12)13-6-4-3-5-7-13/h3-7,10-11,14H,2,8-9,16H2,1H3
InChIKeyQPGAUYYHYMMQCV-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.22
Rot. Bonds6

About ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate

ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate (PubChem CID 60861163) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate
PubChem CID60861163
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate
SMILESCCOC(=O)CCC(N)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)9-8-14(16)12-10-17-18(11-12)13-6-4-3-5-7-13/h3-7,10-11,14H,2,8-9,16H2,1H3
InChIKeyQPGAUYYHYMMQCV-UHFFFAOYSA-N
XLogP2.22
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 29059511
methyl 3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 43147874
ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
CID 79367477
methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate
CID 81471467
1-(1-phenylpyrazol-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150213
ethyl 2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetate
CID 78901864
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
2-methyl-1-(1-phenylpyrazol-4-yl)prop-2-en-1-amine
CID 105163593
ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate
CID 31022629
2-[1-(1-phenylpyrazol-4-yl)ethylamino]acetamide
CID 81470640
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate?
The IUPAC name of ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate (CID 60861163) is ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate?
The canonical SMILES for ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate is CCOC(=O)CCC(N)c1cnn(-c2ccccc2)c1.
What is the InChIKey of ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate?
The InChIKey is QPGAUYYHYMMQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-20-15(19)9-8-14(16)12-10-17-18(11-12)13-6-4-3-5-7-13/h3-7,10-11,14H,2,8-9,16H2,1H3.
What are the key properties of ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate?
ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate has a molecular weight of 273.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate is sourced from PubChem (CID 60861163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).