3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile

C19H22N4O — CID 122138853

IUPAC3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC2CCC(O)(c3ccccc3)CC2)c(C#N)c1C
InChIInChI=1S/C19H22N4O/c1-13-14(2)22-23-18(17(13)12-20)21-16-8-10-19(24,11-9-16)15-6-4-3-5-7-15/h3-7,16,24H,8-11H2,1-2H3,(H,21,23)
InChIKeyUSYOULGQUNLAAI-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.21
Rot. Bonds3

About 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 122138853) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID122138853
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC2CCC(O)(c3ccccc3)CC2)c(C#N)c1C
InChIInChI=1S/C19H22N4O/c1-13-14(2)22-23-18(17(13)12-20)21-16-8-10-19(24,11-9-16)15-6-4-3-5-7-15/h3-7,16,24H,8-11H2,1-2H3,(H,21,23)
InChIKeyUSYOULGQUNLAAI-UHFFFAOYSA-N
XLogP3.21
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 122138853) is 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC2CCC(O)(c3ccccc3)CC2)c(C#N)c1C.
What is the InChIKey of 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is USYOULGQUNLAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-14(2)22-23-18(17(13)12-20)21-16-8-10-19(24,11-9-16)15-6-4-3-5-7-15/h3-7,16,24H,8-11H2,1-2H3,(H,21,23).
What are the key properties of 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-4-phenylcyclohexyl)amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 122138853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).