(2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate

C8H7BrF2N2O2 — CID 146101752

IUPAC(2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate
SMILESO=C(OCC1CC1(F)F)c1[nH]ncc1Br
InChIInChI=1S/C8H7BrF2N2O2/c9-5-2-12-13-6(5)7(14)15-3-4-1-8(4,10)11/h2,4H,1,3H2,(H,12,13)
InChIKeyPTTNAPSRDBFTIV-UHFFFAOYSA-N
MW281.06 g/mol
LogP1.98
Rot. Bonds3

About (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate

(2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate (PubChem CID 146101752) has the molecular formula C8H7BrF2N2O2 and a molecular weight of 281.06 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate
PubChem CID146101752
Molecular FormulaC8H7BrF2N2O2
Molecular Weight281.06 g/mol
Exact Mass279.97
IUPAC Name(2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate
SMILESO=C(OCC1CC1(F)F)c1[nH]ncc1Br
InChIInChI=1S/C8H7BrF2N2O2/c9-5-2-12-13-6(5)7(14)15-3-4-1-8(4,10)11/h2,4H,1,3H2,(H,12,13)
InChIKeyPTTNAPSRDBFTIV-UHFFFAOYSA-N
XLogP1.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.06
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate?
The IUPAC name of (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate (CID 146101752) is (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate?
The canonical SMILES for (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate is O=C(OCC1CC1(F)F)c1[nH]ncc1Br.
What is the InChIKey of (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate?
The InChIKey is PTTNAPSRDBFTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2O2/c9-5-2-12-13-6(5)7(14)15-3-4-1-8(4,10)11/h2,4H,1,3H2,(H,12,13).
What are the key properties of (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate?
(2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate has a molecular weight of 281.06 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclopropyl)methyl 4-bromo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 146101752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).