3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile

C19H21N5 — CID 133373625

IUPAC3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(C(C)(C)C#N)cc2)c(C#N)c1CC
InChIInChI=1S/C19H21N5/c1-5-15-16(11-20)18(24-23-17(15)6-2)22-14-9-7-13(8-10-14)19(3,4)12-21/h7-10H,5-6H2,1-4H3,(H,22,24)
InChIKeyYPTPMALSWARLLA-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.02
Rot. Bonds5

About 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile

3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133373625) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133373625
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(C(C)(C)C#N)cc2)c(C#N)c1CC
InChIInChI=1S/C19H21N5/c1-5-15-16(11-20)18(24-23-17(15)6-2)22-14-9-7-13(8-10-14)19(3,4)12-21/h7-10H,5-6H2,1-4H3,(H,22,24)
InChIKeyYPTPMALSWARLLA-UHFFFAOYSA-N
XLogP4.02
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate
CID 133360147
3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80504590
5,6-diethyl-3-[(4-methyl-1,3-thiazol-2-yl)amino]pyridazine-4-carbonitrile
CID 80509164
5,6-diethyl-3-[(1-ethylpyrazol-4-yl)amino]pyridazine-4-carbonitrile
CID 80509479
3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 107606703
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398
3-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 115310144
5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
CID 80509565
3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 80502090
5,6-diethyl-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carbonitrile
CID 103757052
3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508584
5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile
CID 133378832

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile (CID 133373625) is 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Nc2ccc(C(C)(C)C#N)cc2)c(C#N)c1CC.
What is the InChIKey of 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is YPTPMALSWARLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-5-15-16(11-20)18(24-23-17(15)6-2)22-14-9-7-13(8-10-14)19(3,4)12-21/h7-10H,5-6H2,1-4H3,(H,22,24).
What are the key properties of 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile?
3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 319.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133373625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).