(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C22H20ClN7O — CID 86287631

IUPAC(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O
InChIInChI=1S/C22H20ClN7O/c1-11-10-17(27-29-13(3)24-25-21(11)29)28-19(14-4-6-15(23)7-5-14)18-12(2)26-30(16-8-9-16)20(18)22(28)31/h4-7,10,16,19H,8-9H2,1-3H3/t19-/m1/s1
InChIKeyZHPOSNUANCLXCO-LJQANCHMSA-N
MW433.90 g/mol
LogP3.98
Rot. Bonds3

About (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 86287631) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID86287631
Molecular FormulaC22H20ClN7O
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC Name(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O
InChIInChI=1S/C22H20ClN7O/c1-11-10-17(27-29-13(3)24-25-21(11)29)28-19(14-4-6-15(23)7-5-14)18-12(2)26-30(16-8-9-16)20(18)22(28)31/h4-7,10,16,19H,8-9H2,1-3H3/t19-/m1/s1
InChIKeyZHPOSNUANCLXCO-LJQANCHMSA-N
XLogP3.98
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 86287631) is (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZHPOSNUANCLXCO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClN7O/c1-11-10-17(27-29-13(3)24-25-21(11)29)28-19(14-4-6-15(23)7-5-14)18-12(2)26-30(16-8-9-16)20(18)22(28)31/h4-7,10,16,19H,8-9H2,1-3H3/t19-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 433.90 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 86287631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).