ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate

C13H14FN3O2 — CID 107347740

IUPACethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cccc(N)c2F)c1
InChIInChI=1S/C13H14FN3O2/c1-2-19-13(18)10-6-16-17(8-10)7-9-4-3-5-11(15)12(9)14/h3-6,8H,2,7,15H2,1H3
InChIKeyJAYRUQXBZPUPTB-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.83
Rot. Bonds4

About ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate

ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 107347740) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID107347740
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cccc(N)c2F)c1
InChIInChI=1S/C13H14FN3O2/c1-2-19-13(18)10-6-16-17(8-10)7-9-4-3-5-11(15)12(9)14/h3-6,8H,2,7,15H2,1H3
InChIKeyJAYRUQXBZPUPTB-UHFFFAOYSA-N
XLogP1.83
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.83
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-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate
CID 166964953
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107905461
3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 81497778
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate (CID 107347740) is ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cccc(N)c2F)c1.
What is the InChIKey of ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is JAYRUQXBZPUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-19-13(18)10-6-16-17(8-10)7-9-4-3-5-11(15)12(9)14/h3-6,8H,2,7,15H2,1H3.
What are the key properties of ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 107347740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).