(2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate

C12H11BrFN3O2 — CID 62111918

IUPAC(2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCc2cc(F)ccc2Br)n1
InChIInChI=1S/C12H11BrFN3O2/c13-10-2-1-9(14)5-8(10)7-19-12(18)6-17-4-3-11(15)16-17/h1-5H,6-7H2,(H2,15,16)
InChIKeyIEFWNULPDMJWNF-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.11
Rot. Bonds4

About (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate

(2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 62111918) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID62111918
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name(2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCc2cc(F)ccc2Br)n1
InChIInChI=1S/C12H11BrFN3O2/c13-10-2-1-9(14)5-8(10)7-19-12(18)6-17-4-3-11(15)16-17/h1-5H,6-7H2,(H2,15,16)
InChIKeyIEFWNULPDMJWNF-UHFFFAOYSA-N
XLogP2.11
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate
CID 55035595
(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
(5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate
CID 104808464
(5-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate
CID 62113590
(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
CID 91735693
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
CID 91734726
(2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 65326849
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
(5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61314560
1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-amine
CID 102616038
quinolin-6-ylmethyl 2-(3-aminopyrazol-1-yl)acetate
CID 62113411
1-[(2,4-difluorophenyl)methyl]pyrazol-3-amine
CID 50999564

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate (CID 62111918) is (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate is Nc1ccn(CC(=O)OCc2cc(F)ccc2Br)n1.
What is the InChIKey of (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is IEFWNULPDMJWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c13-10-2-1-9(14)5-8(10)7-19-12(18)6-17-4-3-11(15)16-17/h1-5H,6-7H2,(H2,15,16).
What are the key properties of (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate?
(2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 328.14 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62111918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).