3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C15H14F2N4O — CID 56812478

IUPAC3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC(O)c2ccc(F)c(F)c2)c(C#N)c1C
InChIInChI=1S/C15H14F2N4O/c1-8-9(2)20-21-15(11(8)6-18)19-7-14(22)10-3-4-12(16)13(17)5-10/h3-5,14,22H,7H2,1-2H3,(H,19,21)
InChIKeyGKSXFCHCJSGICN-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.39
Rot. Bonds4

About 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 56812478) has the molecular formula C15H14F2N4O and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID56812478
Molecular FormulaC15H14F2N4O
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC(O)c2ccc(F)c(F)c2)c(C#N)c1C
InChIInChI=1S/C15H14F2N4O/c1-8-9(2)20-21-15(11(8)6-18)19-7-14(22)10-3-4-12(16)13(17)5-10/h3-5,14,22H,7H2,1-2H3,(H,19,21)
InChIKeyGKSXFCHCJSGICN-UHFFFAOYSA-N
XLogP2.39
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 56812478) is 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCC(O)c2ccc(F)c(F)c2)c(C#N)c1C.
What is the InChIKey of 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is GKSXFCHCJSGICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O/c1-8-9(2)20-21-15(11(8)6-18)19-7-14(22)10-3-4-12(16)13(17)5-10/h3-5,14,22H,7H2,1-2H3,(H,19,21).
What are the key properties of 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 304.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 56812478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).