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

C21H20ClFN4O2 — CID 91826364

IUPAC4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCCn1nc2c(c1C)C(c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O
InChIInChI=1S/C21H20ClFN4O2/c1-5-26-12(3)17-18(24-26)21(29)27(14-8-11(2)20(28)25(4)10-14)19(17)15-7-6-13(22)9-16(15)23/h6-10,19H,5H2,1-4H3
InChIKeyKOSOJYPHXKHVFL-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.76
Rot. Bonds3

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

4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 91826364) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID91826364
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCCn1nc2c(c1C)C(c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O
InChIInChI=1S/C21H20ClFN4O2/c1-5-26-12(3)17-18(24-26)21(29)27(14-8-11(2)20(28)25(4)10-14)19(17)15-7-6-13(22)9-16(15)23/h6-10,19H,5H2,1-4H3
InChIKeyKOSOJYPHXKHVFL-UHFFFAOYSA-N
XLogP3.76
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.76
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)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 91826364) is 4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one is CCn1nc2c(c1C)C(c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KOSOJYPHXKHVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-5-26-12(3)17-18(24-26)21(29)27(14-8-11(2)20(28)25(4)10-14)19(17)15-7-6-13(22)9-16(15)23/h6-10,19H,5H2,1-4H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 414.87 g/mol, XLogP of 3.76, 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)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 91826364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).