(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate

C14H15F2N3O2 — CID 104700346

IUPAC(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate
SMILESCCc1cc(COC(=O)c2cc(F)c(N)cc2F)n(C)n1
InChIInChI=1S/C14H15F2N3O2/c1-3-8-4-9(19(2)18-8)7-21-14(20)10-5-12(16)13(17)6-11(10)15/h4-6H,3,7,17H2,1-2H3
InChIKeyZIBOQKYYQPYIJS-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.20
Rot. Bonds4

About (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate

(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate (PubChem CID 104700346) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate
PubChem CID104700346
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate
SMILESCCc1cc(COC(=O)c2cc(F)c(N)cc2F)n(C)n1
InChIInChI=1S/C14H15F2N3O2/c1-3-8-4-9(19(2)18-8)7-21-14(20)10-5-12(16)13(17)6-11(10)15/h4-6H,3,7,17H2,1-2H3
InChIKeyZIBOQKYYQPYIJS-UHFFFAOYSA-N
XLogP2.20
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.20
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

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700500
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate
CID 82787475
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoate
CID 106955798
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700514
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
CID 115936069
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate (CID 104700346) is (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate is CCc1cc(COC(=O)c2cc(F)c(N)cc2F)n(C)n1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate?
The InChIKey is ZIBOQKYYQPYIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-3-8-4-9(19(2)18-8)7-21-14(20)10-5-12(16)13(17)6-11(10)15/h4-6H,3,7,17H2,1-2H3.
What are the key properties of (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate?
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate has a molecular weight of 295.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).