ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate

C13H15N3O2 — CID 61311701

IUPACethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C)cn2)c(N)c1
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)10-4-5-12(11(14)6-10)16-8-9(2)7-15-16/h4-8H,3,14H2,1-2H3
InChIKeyUPMUABUJXPXPDA-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.94
Rot. Bonds3

About ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate

ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate (PubChem CID 61311701) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
PubChem CID61311701
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C)cn2)c(N)c1
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)10-4-5-12(11(14)6-10)16-8-9(2)7-15-16/h4-8H,3,14H2,1-2H3
InChIKeyUPMUABUJXPXPDA-UHFFFAOYSA-N
XLogP1.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.94
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

ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620
5-(aminomethyl)-2-(4-methylpyrazol-1-yl)aniline
CID 82506416
5-chloro-2-(4-methylpyrazol-1-yl)aniline
CID 19624514
ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311140
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
CID 81497470
ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate
CID 61405600
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
CID 82804968
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate (CID 61311701) is ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2cc(C)cn2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate?
The InChIKey is UPMUABUJXPXPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-13(17)10-4-5-12(11(14)6-10)16-8-9(2)7-15-16/h4-8H,3,14H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate?
ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate has a molecular weight of 245.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 61311701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).