ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate

C13H14FN3O2 — CID 82589207

IUPACethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3O2/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-3-5-10(14)6-4-9/h3-7H,2,8,15H2,1H3
InChIKeyPFUCUIXXKDXCLS-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.83
Rot. Bonds4

About ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate

ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 82589207) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID82589207
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3O2/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-3-5-10(14)6-4-9/h3-7H,2,8,15H2,1H3
InChIKeyPFUCUIXXKDXCLS-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 82589207) is ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is PFUCUIXXKDXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-3-5-10(14)6-4-9/h3-7H,2,8,15H2,1H3.
What are the key properties of ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-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 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 82589207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).