5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

C25H25ClF3N3O — CID 71585686

IUPAC5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)CCn1nc2c(c1C(C)C)C(c1ccc(F)c(F)c1)N(c1cccc(Cl)c1F)C2=O
InChIInChI=1S/C25H25ClF3N3O/c1-13(2)10-11-31-23(14(3)4)20-22(30-31)25(33)32(19-7-5-6-16(26)21(19)29)24(20)15-8-9-17(27)18(28)12-15/h5-9,12-14,24H,10-11H2,1-4H3
InChIKeyQVUQZJZBURHSLW-UHFFFAOYSA-N
MW475.94 g/mol
LogP6.87
Rot. Bonds6

About 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71585686) has the molecular formula C25H25ClF3N3O and a molecular weight of 475.94 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID71585686
Molecular FormulaC25H25ClF3N3O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)CCn1nc2c(c1C(C)C)C(c1ccc(F)c(F)c1)N(c1cccc(Cl)c1F)C2=O
InChIInChI=1S/C25H25ClF3N3O/c1-13(2)10-11-31-23(14(3)4)20-22(30-31)25(33)32(19-7-5-6-16(26)21(19)29)24(20)15-8-9-17(27)18(28)12-15/h5-9,12-14,24H,10-11H2,1-4H3
InChIKeyQVUQZJZBURHSLW-UHFFFAOYSA-N
XLogP6.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71585686) is 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is CC(C)CCn1nc2c(c1C(C)C)C(c1ccc(F)c(F)c1)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is QVUQZJZBURHSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O/c1-13(2)10-11-31-23(14(3)4)20-22(30-31)25(33)32(19-7-5-6-16(26)21(19)29)24(20)15-8-9-17(27)18(28)12-15/h5-9,12-14,24H,10-11H2,1-4H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 475.94 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71585686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).