methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate

C12H11BrFN3O2 — CID 168911179

IUPACmethyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccccc2F)c(Br)c1N
InChIInChI=1S/C12H11BrFN3O2/c1-19-12(18)10-9(15)11(13)17(16-10)6-7-4-2-3-5-8(7)14/h2-5H,6,15H2,1H3
InChIKeyAVZXUWMPJWCVIN-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.20
Rot. Bonds3

About methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate

methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 168911179) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID168911179
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Namemethyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccccc2F)c(Br)c1N
InChIInChI=1S/C12H11BrFN3O2/c1-19-12(18)10-9(15)11(13)17(16-10)6-7-4-2-3-5-8(7)14/h2-5H,6,15H2,1H3
InChIKeyAVZXUWMPJWCVIN-UHFFFAOYSA-N
XLogP2.20
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
CID 142142033
methyl 1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboxylate
CID 118962307
methyl 4-amino-1-[(2,3-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344693
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate
CID 142830380
1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 7019295
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
1-[(2-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 137155270
methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
CID 59842874
propyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 56849012
5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 100764700
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 168911179) is methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1nn(Cc2ccccc2F)c(Br)c1N.
What is the InChIKey of methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is AVZXUWMPJWCVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-19-12(18)10-9(15)11(13)17(16-10)6-7-4-2-3-5-8(7)14/h2-5H,6,15H2,1H3.
What are the key properties of methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 328.14 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 168911179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).