(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate

C13H14FN3O2 — CID 62127871

IUPAC(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate
SMILESCCn1cc(COC(=O)c2ccc(N)cc2F)cn1
InChIInChI=1S/C13H14FN3O2/c1-2-17-7-9(6-16-17)8-19-13(18)11-4-3-10(15)5-12(11)14/h3-7H,2,8,15H2,1H3
InChIKeyBWUCBWUZAZVQNH-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.98
Rot. Bonds4

About (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate

(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate (PubChem CID 62127871) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate
PubChem CID62127871
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate
SMILESCCn1cc(COC(=O)c2ccc(N)cc2F)cn1
InChIInChI=1S/C13H14FN3O2/c1-2-17-7-9(6-16-17)8-19-13(18)11-4-3-10(15)5-12(11)14/h3-7H,2,8,15H2,1H3
InChIKeyBWUCBWUZAZVQNH-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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

(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate
CID 62127530
(1-ethylpyrazol-4-yl)methyl 5-aminopyridine-2-carboxylate
CID 81315729
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199246
1-[5-amino-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 116540975
(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873653
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
(1-ethylpyrazol-4-yl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 62127870
4-(1-ethylpyrazol-4-yl)oxy-3-fluoroaniline
CID 116800238
nonyl 4-amino-2-fluorobenzoate
CID 63450769
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline
CID 63600050

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate?
The IUPAC name of (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate (CID 62127871) is (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate.
What is the SMILES notation for (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate?
The canonical SMILES for (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate is CCn1cc(COC(=O)c2ccc(N)cc2F)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate?
The InChIKey is BWUCBWUZAZVQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-17-7-9(6-16-17)8-19-13(18)11-4-3-10(15)5-12(11)14/h3-7H,2,8,15H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate?
(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate has a molecular weight of 263.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate is sourced from PubChem (CID 62127871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).