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

C25H26ClF2N3O — CID 71585685

IUPAC5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)CCn1nc2c(c1C(C)C)C(c1ccc(F)cc1)N(c1cccc(Cl)c1F)C2=O
InChIInChI=1S/C25H26ClF2N3O/c1-14(2)12-13-30-23(15(3)4)20-22(29-30)25(32)31(19-7-5-6-18(26)21(19)28)24(20)16-8-10-17(27)11-9-16/h5-11,14-15,24H,12-13H2,1-4H3
InChIKeyXTRBDZDWKLQSPN-UHFFFAOYSA-N
MW457.95 g/mol
LogP6.73
Rot. Bonds6

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

5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71585685) has the molecular formula C25H26ClF2N3O and a molecular weight of 457.95 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID71585685
Molecular FormulaC25H26ClF2N3O
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)CCn1nc2c(c1C(C)C)C(c1ccc(F)cc1)N(c1cccc(Cl)c1F)C2=O
InChIInChI=1S/C25H26ClF2N3O/c1-14(2)12-13-30-23(15(3)4)20-22(29-30)25(32)31(19-7-5-6-18(26)21(19)28)24(20)16-8-10-17(27)11-9-16/h5-11,14-15,24H,12-13H2,1-4H3
InChIKeyXTRBDZDWKLQSPN-UHFFFAOYSA-N
XLogP6.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 56.73
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-(4-fluorophenyl)-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-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71585685) is 5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc1)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is XTRBDZDWKLQSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N3O/c1-14(2)12-13-30-23(15(3)4)20-22(29-30)25(32)31(19-7-5-6-18(26)21(19)28)24(20)16-8-10-17(27)11-9-16/h5-11,14-15,24H,12-13H2,1-4H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 457.95 g/mol, XLogP of 6.73, 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-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71585685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).