methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate

C12H14BrF2N3O3 — CID 19524054

IUPACmethyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1
InChIInChI=1S/C12H14BrF2N3O3/c1-21-8(20)4-16-7(19)5-18-11(6-2-3-6)9(13)10(17-18)12(14)15/h6,12H,2-5H2,1H3,(H,16,19)
InChIKeyVNXUKQJCPMZWJO-UHFFFAOYSA-N
MW366.16 g/mol
LogP1.75
Rot. Bonds6

About methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate

methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate (PubChem CID 19524054) has the molecular formula C12H14BrF2N3O3 and a molecular weight of 366.16 g/mol. Its IUPAC name is methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
PubChem CID19524054
Molecular FormulaC12H14BrF2N3O3
Molecular Weight366.16 g/mol
Exact Mass365.02
IUPAC Namemethyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1
InChIInChI=1S/C12H14BrF2N3O3/c1-21-8(20)4-16-7(19)5-18-11(6-2-3-6)9(13)10(17-18)12(14)15/h6,12H,2-5H2,1H3,(H,16,19)
InChIKeyVNXUKQJCPMZWJO-UHFFFAOYSA-N
XLogP1.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19524093
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 19523919
ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19524102
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
CID 19524111
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-hydroxyphenyl)acetamide
CID 19524178
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
CID 19524053
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 19523970
methyl 2-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 19520968
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19524059
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]acetamide
CID 19524132
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19524064
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate (CID 19524054) is methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate is COC(=O)CNC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1.
What is the InChIKey of methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate?
The InChIKey is VNXUKQJCPMZWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N3O3/c1-21-8(20)4-16-7(19)5-18-11(6-2-3-6)9(13)10(17-18)12(14)15/h6,12H,2-5H2,1H3,(H,16,19).
What are the key properties of methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate?
methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate has a molecular weight of 366.16 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 19524054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).