(3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

C14H14F2N2O — CID 98078163

IUPAC(3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=C1[C@@H]2CCCCCC2=NN1c1ccc(F)cc1F
InChIInChI=1S/C14H14F2N2O/c15-9-6-7-13(11(16)8-9)18-14(19)10-4-2-1-3-5-12(10)17-18/h6-8,10H,1-5H2/t10-/m1/s1
InChIKeyOHURIRKXBRXJQM-SNVBAGLBSA-N
MW264.27 g/mol
LogP3.25
Rot. Bonds1

About (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

(3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (PubChem CID 98078163) has the molecular formula C14H14F2N2O and a molecular weight of 264.27 g/mol. Its IUPAC name is (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name(3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
PubChem CID98078163
Molecular FormulaC14H14F2N2O
Molecular Weight264.27 g/mol
Exact Mass264.11
IUPAC Name(3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=C1[C@@H]2CCCCCC2=NN1c1ccc(F)cc1F
InChIInChI=1S/C14H14F2N2O/c15-9-6-7-13(11(16)8-9)18-14(19)10-4-2-1-3-5-12(10)17-18/h6-8,10H,1-5H2/t10-/m1/s1
InChIKeyOHURIRKXBRXJQM-SNVBAGLBSA-N
XLogP3.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 60646538
(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 98074658
2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 79193703
2-(3,4-dichlorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 60646352
5-cyclopropyl-2-(2,4-difluorophenyl)-4H-pyrazol-3-one
CID 63352773
2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 3745935
2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
CID 116817689
5-cyclohexyl-3-(2,4-difluorophenyl)imidazolidine-2,4-dione
CID 61016880
(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
CID 98265737
1-(2,4-difluorophenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64957903
2-(2,4-difluorophenyl)-5-ethyl-4H-pyrazol-3-one
CID 43084354
5-cyclopropyl-2-(2,5-difluorophenyl)-4H-pyrazol-3-one
CID 68679875

Frequently Asked Questions

What is the IUPAC name of (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The IUPAC name of (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (CID 98078163) is (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.
What is the SMILES notation for (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The canonical SMILES for (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is O=C1[C@@H]2CCCCCC2=NN1c1ccc(F)cc1F.
What is the InChIKey of (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The InChIKey is OHURIRKXBRXJQM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14F2N2O/c15-9-6-7-13(11(16)8-9)18-14(19)10-4-2-1-3-5-12(10)17-18/h6-8,10H,1-5H2/t10-/m1/s1.
What are the key properties of (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
(3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one has a molecular weight of 264.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 98078163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).