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

C12H11BrFN3O2 — CID 107344394

IUPACmethyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2Br)cc1N
InChIInChI=1S/C12H11BrFN3O2/c1-19-12(18)11-10(15)6-17(16-11)5-7-2-3-8(14)4-9(7)13/h2-4,6H,5,15H2,1H3
InChIKeyJLGIRWOQQRTNFH-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.20
Rot. Bonds3

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

methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 107344394) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID107344394
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Namemethyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2Br)cc1N
InChIInChI=1S/C12H11BrFN3O2/c1-19-12(18)11-10(15)6-17(16-11)5-7-2-3-8(14)4-9(7)13/h2-4,6H,5,15H2,1H3
InChIKeyJLGIRWOQQRTNFH-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

methyl 4-amino-1-[(2,3-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344693
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344895
methyl 4-amino-1-[(3,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344636
methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
CID 107344600
methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
CID 107344760
methyl 4-amino-1-[(2-methoxy-3-pyridinyl)methyl]pyrazole-3-carboxylate
CID 107344753
methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate
CID 107344709
methyl 4-amino-1-(2-amino-2-oxoethyl)pyrazole-3-carboxylate
CID 107344544
methyl 4-amino-1-(pyridin-2-ylmethyl)pyrazole-3-carboxylate
CID 107344499
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
4-amino-N-(2-bromo-5-fluorophenyl)-1-ethylpyrazole-3-carboxamide
CID 107624222
methyl 4-amino-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-3-carboxylate
CID 107344628

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 107344394) is methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(F)cc2Br)cc1N.
What is the InChIKey of methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is JLGIRWOQQRTNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-19-12(18)11-10(15)6-17(16-11)5-7-2-3-8(14)4-9(7)13/h2-4,6H,5,15H2,1H3.
What are the key properties of methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
methyl 4-amino-1-[(2-bromo-4-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-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).