ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate

C14H17N3O2 — CID 2111481

IUPACethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)cc(C)c2)c1N
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)12-8-16-17(13(12)15)11-6-9(2)5-10(3)7-11/h5-8H,4,15H2,1-3H3
InChIKeyINMYYVYOHPFACQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.25
Rot. Bonds3

About ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate (PubChem CID 2111481) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate
PubChem CID2111481
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)cc(C)c2)c1N
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)12-8-16-17(13(12)15)11-6-9(2)5-10(3)7-11/h5-8H,4,15H2,1-3H3
InChIKeyINMYYVYOHPFACQ-UHFFFAOYSA-N
XLogP2.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 85270
5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 746814
Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1756117
ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2727506
Methyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 4191879
Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
Ethyl 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 757292
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
ethyl 5-amino-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylate
CID 937102
ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate
CID 785810
1H-Pyrazole-4-carboxylic acid, 5-amino-1-(6-((phenylmethyl)amino)-3-pyridazinyl)-, ethyl ester
CID 6410561
ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
CID 13802152

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate (CID 2111481) is ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)cc(C)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate?
The InChIKey is INMYYVYOHPFACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-19-14(18)12-8-16-17(13(12)15)11-6-9(2)5-10(3)7-11/h5-8H,4,15H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.25, 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-(3,5-dimethylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2111481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).