ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate

C16H21N3O2 — CID 143256280

IUPACethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
SMILESCCCCc1cc(N)n(-c2ccc(C(=O)OCC)cc2)n1
InChIInChI=1S/C16H21N3O2/c1-3-5-6-13-11-15(17)19(18-13)14-9-7-12(8-10-14)16(20)21-4-2/h7-11H,3-6,17H2,1-2H3
InChIKeyCXDDGHSLBMKEOL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.97
Rot. Bonds6

About ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate

ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate (PubChem CID 143256280) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
PubChem CID143256280
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
SMILESCCCCc1cc(N)n(-c2ccc(C(=O)OCC)cc2)n1
InChIInChI=1S/C16H21N3O2/c1-3-5-6-13-11-15(17)19(18-13)14-9-7-12(8-10-14)16(20)21-4-2/h7-11H,3-6,17H2,1-2H3
InChIKeyCXDDGHSLBMKEOL-UHFFFAOYSA-N
XLogP2.97
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
3-butyl-1-(4-fluorophenyl)pyrazol-5-amine
CID 82082766
ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate
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4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid
CID 137427954
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
3-heptyl-1-phenylpyrazol-5-amine
CID 43336725
2-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]acetamide
CID 143256407
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate
CID 141430233
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
N-[5-(5-amino-3-butylpyrazol-1-yl)-2-ethylphenyl]-2,2,2-trifluoro-N-methylacetamide
CID 143256225
ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 84760452

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate (CID 143256280) is ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate is CCCCc1cc(N)n(-c2ccc(C(=O)OCC)cc2)n1.
What is the InChIKey of ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate?
The InChIKey is CXDDGHSLBMKEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-5-6-13-11-15(17)19(18-13)14-9-7-12(8-10-14)16(20)21-4-2/h7-11H,3-6,17H2,1-2H3.
What are the key properties of ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate?
ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate has a molecular weight of 287.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate is sourced from PubChem (CID 143256280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).