3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C16H17ClN4O — CID 133473151

IUPAC3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC(C)(O)c2cccc(Cl)c2)c(C#N)c1C
InChIInChI=1S/C16H17ClN4O/c1-10-11(2)20-21-15(14(10)8-18)19-9-16(3,22)12-5-4-6-13(17)7-12/h4-7,22H,9H2,1-3H3,(H,19,21)
InChIKeySKEGUEWWGTVAOH-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.94
Rot. Bonds4

About 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133473151) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133473151
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC(C)(O)c2cccc(Cl)c2)c(C#N)c1C
InChIInChI=1S/C16H17ClN4O/c1-10-11(2)20-21-15(14(10)8-18)19-9-16(3,22)12-5-4-6-13(17)7-12/h4-7,22H,9H2,1-3H3,(H,19,21)
InChIKeySKEGUEWWGTVAOH-UHFFFAOYSA-N
XLogP2.94
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 133473151) is 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCC(C)(O)c2cccc(Cl)c2)c(C#N)c1C.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is SKEGUEWWGTVAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-10-11(2)20-21-15(14(10)8-18)19-9-16(3,22)12-5-4-6-13(17)7-12/h4-7,22H,9H2,1-3H3,(H,19,21).
What are the key properties of 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 316.79 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133473151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).