(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate

C14H16FN3O2 — CID 64772472

IUPAC(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate
SMILESCC(C)n1ccc(COC(=O)c2cc(N)ccc2F)n1
InChIInChI=1S/C14H16FN3O2/c1-9(2)18-6-5-11(17-18)8-20-14(19)12-7-10(16)3-4-13(12)15/h3-7,9H,8,16H2,1-2H3
InChIKeyNKZYUWPUBNOGMG-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.54
Rot. Bonds4

About (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate

(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate (PubChem CID 64772472) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate
PubChem CID64772472
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate
SMILESCC(C)n1ccc(COC(=O)c2cc(N)ccc2F)n1
InChIInChI=1S/C14H16FN3O2/c1-9(2)18-6-5-11(17-18)8-20-14(19)12-7-10(16)3-4-13(12)15/h3-7,9H,8,16H2,1-2H3
InChIKeyNKZYUWPUBNOGMG-UHFFFAOYSA-N
XLogP2.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
CID 64772466
(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 64772473
3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81192798
(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate
CID 64777071
2-(5-amino-2-fluorobenzoyl)oxyacetic acid
CID 61314863
2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluorobenzoate
CID 105374630
(2-methoxy-2-oxoethyl) 5-amino-2-fluorobenzoate
CID 61317152
[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 61317153
5-amino-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzamide
CID 106956243
2,3-dihydroxypropyl 5-amino-2-fluorobenzoate
CID 82850980
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate?
The IUPAC name of (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate (CID 64772472) is (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate.
What is the SMILES notation for (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate?
The canonical SMILES for (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate is CC(C)n1ccc(COC(=O)c2cc(N)ccc2F)n1.
What is the InChIKey of (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate?
The InChIKey is NKZYUWPUBNOGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-9(2)18-6-5-11(17-18)8-20-14(19)12-7-10(16)3-4-13(12)15/h3-7,9H,8,16H2,1-2H3.
What are the key properties of (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate?
(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate has a molecular weight of 277.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate is sourced from PubChem (CID 64772472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).