3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one

C12H10ClFN4O — CID 168908275

IUPAC3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCn1nc(N)c2c1C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C12H10ClFN4O/c1-18-10-8(11(15)17-18)9(16-12(10)19)6-4-5(14)2-3-7(6)13/h2-4,9H,1H3,(H2,15,17)(H,16,19)
InChIKeyWFNIZOIZWYJNIL-UHFFFAOYSA-N
MW280.69 g/mol
LogP1.63
Rot. Bonds1

About 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one

3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 168908275) has the molecular formula C12H10ClFN4O and a molecular weight of 280.69 g/mol. Its IUPAC name is 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID168908275
Molecular FormulaC12H10ClFN4O
Molecular Weight280.69 g/mol
Exact Mass280.05
IUPAC Name3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCn1nc(N)c2c1C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C12H10ClFN4O/c1-18-10-8(11(15)17-18)9(16-12(10)19)6-4-5(14)2-3-7(6)13/h2-4,9H,1H3,(H2,15,17)(H,16,19)
InChIKeyWFNIZOIZWYJNIL-UHFFFAOYSA-N
XLogP1.63
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 168908275) is 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one is Cn1nc(N)c2c1C(=O)NC2c1cc(F)ccc1Cl.
What is the InChIKey of 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WFNIZOIZWYJNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O/c1-18-10-8(11(15)17-18)9(16-12(10)19)6-4-5(14)2-3-7(6)13/h2-4,9H,1H3,(H2,15,17)(H,16,19).
What are the key properties of 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 280.69 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-chloro-5-fluorophenyl)-1-methyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 168908275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).