ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate

C16H21N3O2 — CID 10637028

IUPACethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C16H21N3O2/c1-5-21-15(20)13-10-18-19(14(13)17)12-8-6-11(7-9-12)16(2,3)4/h6-10H,5,17H2,1-4H3
InChIKeyDKQVQLQOJLKTCG-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.93
Rot. Bonds3

About ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate (PubChem CID 10637028) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate
PubChem CID10637028
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C16H21N3O2/c1-5-21-15(20)13-10-18-19(14(13)17)12-8-6-11(7-9-12)16(2,3)4/h6-10H,5,17H2,1-4H3
InChIKeyDKQVQLQOJLKTCG-UHFFFAOYSA-N
XLogP2.93
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate (CID 10637028) is ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(C)(C)C)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate?
The InChIKey is DKQVQLQOJLKTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-21-15(20)13-10-18-19(14(13)17)12-8-6-11(7-9-12)16(2,3)4/h6-10H,5,17H2,1-4H3.
What are the key properties of ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 10637028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).