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

C21H21ClN4O3 — CID 86292191

IUPAC4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1c2c(nn1C)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3/c1-5-29-21-16-17(23-25(21)4)20(28)26(15-10-12(2)19(27)24(3)11-15)18(16)13-6-8-14(22)9-7-13/h6-11,18H,5H2,1-4H3
InChIKeyAMGMXABLUGQVQD-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.23
Rot. Bonds4

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

4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 86292191) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID86292191
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1c2c(nn1C)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3/c1-5-29-21-16-17(23-25(21)4)20(28)26(15-10-12(2)19(27)24(3)11-15)18(16)13-6-8-14(22)9-7-13/h6-11,18H,5H2,1-4H3
InChIKeyAMGMXABLUGQVQD-UHFFFAOYSA-N
XLogP3.23
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 86292191) is 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one is CCOc1c2c(nn1C)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is AMGMXABLUGQVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-5-29-21-16-17(23-25(21)4)20(28)26(15-10-12(2)19(27)24(3)11-15)18(16)13-6-8-14(22)9-7-13/h6-11,18H,5H2,1-4H3.
What are the key properties of 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 412.88 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethoxy-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 86292191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).