methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate

C8H9BrF2N2O2 — CID 171813421

IUPACmethyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)nn1CCC(F)F
InChIInChI=1S/C8H9BrF2N2O2/c1-15-8(14)5-4-6(9)12-13(5)3-2-7(10)11/h4,7H,2-3H2,1H3
InChIKeyBNXDZPZJLYHQCM-UHFFFAOYSA-N
MW283.07 g/mol
LogP2.09
Rot. Bonds4

About methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate

methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate (PubChem CID 171813421) has the molecular formula C8H9BrF2N2O2 and a molecular weight of 283.07 g/mol. Its IUPAC name is methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
PubChem CID171813421
Molecular FormulaC8H9BrF2N2O2
Molecular Weight283.07 g/mol
Exact Mass281.98
IUPAC Namemethyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)nn1CCC(F)F
InChIInChI=1S/C8H9BrF2N2O2/c1-15-8(14)5-4-6(9)12-13(5)3-2-7(10)11/h4,7H,2-3H2,1H3
InChIKeyBNXDZPZJLYHQCM-UHFFFAOYSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 83387443
3-bromo-1-methyl-1H-pyrazole-5-carboxylic acid
CID 76323802
methyl 1-propyl-1H-pyrazole-5-carboxylate
CID 25252379
Methyl 4-bromo-1-ethyl-1H-pyrazole-5-carboxylate
CID 45791230
Ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate
CID 53302351
methyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate
CID 56850537
methyl 3-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 84076108
methyl 5-fluoro-1-methyl-1H-pyrazole-3-carboxylate
CID 121552481
ethyl 3-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 131103850
5-bromo-1-ethyl-1H-pyrazole-3-carboxylic acid
CID 149753974
ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 71668974
3-bromo-1-(propan-2-yl)-1H-pyrazole-5-carboxylicacid
CID 131449574

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate (CID 171813421) is methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate is COC(=O)c1cc(Br)nn1CCC(F)F.
What is the InChIKey of methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate?
The InChIKey is BNXDZPZJLYHQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2O2/c1-15-8(14)5-4-6(9)12-13(5)3-2-7(10)11/h4,7H,2-3H2,1H3.
What are the key properties of methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate?
methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate has a molecular weight of 283.07 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 171813421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).