ethyl 5-amino-1-phenylpyrazole-3-carboxylate

C12H13N3O2 — CID 23630921

IUPACethyl 5-amino-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(-c2ccccc2)n1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-11(13)15(14-10)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
InChIKeySRDSLLHGDLOTGF-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.63
Rot. Bonds3

About ethyl 5-amino-1-phenylpyrazole-3-carboxylate

ethyl 5-amino-1-phenylpyrazole-3-carboxylate (PubChem CID 23630921) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 5-amino-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-phenylpyrazole-3-carboxylate
PubChem CID23630921
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 5-amino-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(-c2ccccc2)n1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-11(13)15(14-10)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
InChIKeySRDSLLHGDLOTGF-UHFFFAOYSA-N
XLogP1.63
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate
CID 141430233
ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
CID 3246769
5-amino-1-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 82115800
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
ethyl 4-(hydroxymethyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743036
ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate
CID 15991392

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-phenylpyrazole-3-carboxylate (CID 23630921) is ethyl 5-amino-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-amino-1-phenylpyrazole-3-carboxylate?
The InChIKey is SRDSLLHGDLOTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-11(13)15(14-10)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3.
What are the key properties of ethyl 5-amino-1-phenylpyrazole-3-carboxylate?
ethyl 5-amino-1-phenylpyrazole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.63, 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-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 23630921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).