3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile

C16H17ClN4 — CID 80508584

IUPAC3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(Cl)cc2C)c(C#N)c1CC
InChIInChI=1S/C16H17ClN4/c1-4-12-13(9-18)16(21-20-14(12)5-2)19-15-7-6-11(17)8-10(15)3/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyBVNPWQCWIWPDJR-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.18
Rot. Bonds4

About 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile

3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80508584) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80508584
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(Cl)cc2C)c(C#N)c1CC
InChIInChI=1S/C16H17ClN4/c1-4-12-13(9-18)16(21-20-14(12)5-2)19-15-7-6-11(17)8-10(15)3/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyBVNPWQCWIWPDJR-UHFFFAOYSA-N
XLogP4.18
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 107606703
3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508420
3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 103479532
3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 80502090
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
3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile
CID 133373625
3-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-5,6-diethylpyridazine-4-carbonitrile
CID 133377207
3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 80510579
6-chloro-N-(4-chloro-2-methylphenyl)-4,5-dimethylpyridazin-3-amine
CID 114256276
5,6-diethyl-3-[(5-methylthiophen-2-yl)methylamino]pyridazine-4-carbonitrile
CID 80509551
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile (CID 80508584) is 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Nc2ccc(Cl)cc2C)c(C#N)c1CC.
What is the InChIKey of 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is BVNPWQCWIWPDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-4-12-13(9-18)16(21-20-14(12)5-2)19-15-7-6-11(17)8-10(15)3/h6-8H,4-5H2,1-3H3,(H,19,21).
What are the key properties of 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile?
3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80508584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).