5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile

C17H21N7O — CID 128992027

IUPAC5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c(C#N)c1C
InChIInChI=1S/C17H21N7O/c1-10-11(2)21-22-17(14(10)6-18)19-7-12-5-15(25)24(4)16(12)13-8-20-23(3)9-13/h8-9,12,16H,5,7H2,1-4H3,(H,19,22)/t12-,16+/m0/s1
InChIKeyYBTHOXDIIRFMKV-BLLLJJGKSA-N
MW339.40 g/mol
LogP1.33
Rot. Bonds4

About 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile

5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile (PubChem CID 128992027) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile
PubChem CID128992027
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c(C#N)c1C
InChIInChI=1S/C17H21N7O/c1-10-11(2)21-22-17(14(10)6-18)19-7-12-5-15(25)24(4)16(12)13-8-20-23(3)9-13/h8-9,12,16H,5,7H2,1-4H3,(H,19,22)/t12-,16+/m0/s1
InChIKeyYBTHOXDIIRFMKV-BLLLJJGKSA-N
XLogP1.33
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile (CID 128992027) is 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile is Cc1nnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile?
The InChIKey is YBTHOXDIIRFMKV-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H21N7O/c1-10-11(2)21-22-17(14(10)6-18)19-7-12-5-15(25)24(4)16(12)13-8-20-23(3)9-13/h8-9,12,16H,5,7H2,1-4H3,(H,19,22)/t12-,16+/m0/s1.
What are the key properties of 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 128992027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).