(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C14H15BrFN3O2 — CID 66119517

IUPAC(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCc2ccc(Br)cc2F)c1N
InChIInChI=1S/C14H15BrFN3O2/c1-3-11-12(17)13(19(2)18-11)14(20)21-7-8-4-5-9(15)6-10(8)16/h4-6H,3,7,17H2,1-2H3
InChIKeyOGTZRZIZAWCRBS-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.82
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66119517) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66119517
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCc2ccc(Br)cc2F)c1N
InChIInChI=1S/C14H15BrFN3O2/c1-3-11-12(17)13(19(2)18-11)14(20)21-7-8-4-5-9(15)6-10(8)16/h4-6H,3,7,17H2,1-2H3
InChIKeyOGTZRZIZAWCRBS-UHFFFAOYSA-N
XLogP2.82
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluoro-2-methylphenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 114348591
(3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66118689
(3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66116783
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61315867
(3-cyanophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66119090
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123
(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 114348589
(2-methyl-1,3-thiazol-4-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66118684
5-hydroxypentyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117835
[2-(diethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117841
4-amino-N-(2-bromo-4,6-difluorophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66124523

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66119517) is (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCc2ccc(Br)cc2F)c1N.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is OGTZRZIZAWCRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c1-3-11-12(17)13(19(2)18-11)14(20)21-7-8-4-5-9(15)6-10(8)16/h4-6H,3,7,17H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 356.20 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66119517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).