ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate

C15H19N3O2 — CID 82795971

IUPACethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-n2ccc(C(C)C)n2)c1
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)11-5-6-12(16)14(9-11)18-8-7-13(17-18)10(2)3/h5-10H,4,16H2,1-3H3
InChIKeyVVRWRPPEEFUZCL-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.75
Rot. Bonds4

About ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate

ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate (PubChem CID 82795971) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate
PubChem CID82795971
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-n2ccc(C(C)C)n2)c1
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)11-5-6-12(16)14(9-11)18-8-7-13(17-18)10(2)3/h5-10H,4,16H2,1-3H3
InChIKeyVVRWRPPEEFUZCL-UHFFFAOYSA-N
XLogP2.75
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 62489860
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 82795590
ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate
CID 59198635
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
4-amino-N-ethyl-3-(3-methylpyrazol-1-yl)benzamide
CID 63358993
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
1-[3-fluoro-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanone
CID 62488830

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate (CID 82795971) is ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate is CCOC(=O)c1ccc(N)c(-n2ccc(C(C)C)n2)c1.
What is the InChIKey of ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate?
The InChIKey is VVRWRPPEEFUZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-20-15(19)11-5-6-12(16)14(9-11)18-8-7-13(17-18)10(2)3/h5-10H,4,16H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate?
ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate has a molecular weight of 273.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate is sourced from PubChem (CID 82795971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).