4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C22H20ClFN4O2 — CID 91826372

IUPAC4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O
InChIInChI=1S/C22H20ClFN4O2/c1-11-8-15(10-26(3)21(11)29)27-19(16-7-4-13(23)9-17(16)24)18-12(2)25-28(14-5-6-14)20(18)22(27)30/h4,7-10,14,19H,5-6H2,1-3H3
InChIKeyKUCAMLWGYMEYGQ-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.08
Rot. Bonds3

About 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 91826372) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID91826372
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O
InChIInChI=1S/C22H20ClFN4O2/c1-11-8-15(10-26(3)21(11)29)27-19(16-7-4-13(23)9-17(16)24)18-12(2)25-28(14-5-6-14)20(18)22(27)30/h4,7-10,14,19H,5-6H2,1-3H3
InChIKeyKUCAMLWGYMEYGQ-UHFFFAOYSA-N
XLogP4.08
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 91826372) is 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KUCAMLWGYMEYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-11-8-15(10-26(3)21(11)29)27-19(16-7-4-13(23)9-17(16)24)18-12(2)25-28(14-5-6-14)20(18)22(27)30/h4,7-10,14,19H,5-6H2,1-3H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 426.88 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 91826372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).