(2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone

C12H9BrF4N2O2 — CID 4748142

IUPAC(2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1NC(=C(F)F)CC1(O)C(F)F
InChIInChI=1S/C12H9BrF4N2O2/c13-7-4-2-1-3-6(7)10(20)19-12(21,11(16)17)5-8(18-19)9(14)15/h1-4,11,18,21H,5H2
InChIKeyOKWFMTMUPDWYEW-UHFFFAOYSA-N
MW369.11 g/mol
LogP2.86
Rot. Bonds2

About (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone

(2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone (PubChem CID 4748142) has the molecular formula C12H9BrF4N2O2 and a molecular weight of 369.11 g/mol. Its IUPAC name is (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
PubChem CID4748142
Molecular FormulaC12H9BrF4N2O2
Molecular Weight369.11 g/mol
Exact Mass367.98
IUPAC Name(2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1NC(=C(F)F)CC1(O)C(F)F
InChIInChI=1S/C12H9BrF4N2O2/c13-7-4-2-1-3-6(7)10(20)19-12(21,11(16)17)5-8(18-19)9(14)15/h1-4,11,18,21H,5H2
InChIKeyOKWFMTMUPDWYEW-UHFFFAOYSA-N
XLogP2.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone (CID 4748142) is (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone is O=C(c1ccccc1Br)N1NC(=C(F)F)CC1(O)C(F)F.
What is the InChIKey of (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The InChIKey is OKWFMTMUPDWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2O2/c13-7-4-2-1-3-6(7)10(20)19-12(21,11(16)17)5-8(18-19)9(14)15/h1-4,11,18,21H,5H2.
What are the key properties of (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
(2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone has a molecular weight of 369.11 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone is sourced from PubChem (CID 4748142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).