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

C13H12F4N2O2 — CID 4744831

IUPAC1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1NC(=C(F)F)CC1(O)C(F)F
InChIInChI=1S/C13H12F4N2O2/c14-11(15)9-7-13(21,12(16)17)19(18-9)10(20)6-8-4-2-1-3-5-8/h1-5,12,18,21H,6-7H2
InChIKeyQNGMQAAZYBZNHY-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.03
Rot. Bonds3

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

1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone (PubChem CID 4744831) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone
PubChem CID4744831
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1NC(=C(F)F)CC1(O)C(F)F
InChIInChI=1S/C13H12F4N2O2/c14-11(15)9-7-13(21,12(16)17)19(18-9)10(20)6-8-4-2-1-3-5-8/h1-5,12,18,21H,6-7H2
InChIKeyQNGMQAAZYBZNHY-UHFFFAOYSA-N
XLogP2.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-3-hydroxy-5-methyl-1H-pyrazol-2-yl]-2-phenylethanone
CID 1731590
1-[(3R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-3-hydroxy-5-methyl-1H-pyrazol-2-yl]-2-phenylethanone
CID 1731591
1-[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-1,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazol-2-yl]-3-phenylpropan-1-one
CID 1912712
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-1,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazol-2-yl]-3-phenylpropan-1-one
CID 1912713
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-1,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazol-2-yl]-3-phenylpropan-1-one
CID 1912714
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-1,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazol-2-yl]-3-phenylpropan-1-one
CID 1912715
4-[5-Hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]benzamide
CID 3299766
[3-Ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone
CID 4072498
(4-Fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
CID 4256559
1-[3-tert-butyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 4256879
[3-Ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-methylphenyl)methanone
CID 4278882
[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydro-1H-indazol-2-yl]-phenylmethanone
CID 4322277

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone (CID 4744831) is 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1NC(=C(F)F)CC1(O)C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone?
The InChIKey is QNGMQAAZYBZNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c14-11(15)9-7-13(21,12(16)17)19(18-9)10(20)6-8-4-2-1-3-5-8/h1-5,12,18,21H,6-7H2.
What are the key properties of 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone?
1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone has a molecular weight of 304.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 4744831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).