4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile

C20H23N5O — CID 174712624

IUPAC4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile
SMILESCC(C)Nc1nnccc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N5O/c1-14(2)23-19-18(7-10-22-24-19)20(26)25-11-8-17(9-12-25)16-5-3-15(13-21)4-6-16/h3-7,10,14,17H,8-9,11-12H2,1-2H3,(H,23,24)
InChIKeyWCENBIHEPNUNQN-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.19
Rot. Bonds4

About 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile

4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile (PubChem CID 174712624) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile
PubChem CID174712624
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile
SMILESCC(C)Nc1nnccc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N5O/c1-14(2)23-19-18(7-10-22-24-19)20(26)25-11-8-17(9-12-25)16-5-3-15(13-21)4-6-16/h3-7,10,14,17H,8-9,11-12H2,1-2H3,(H,23,24)
InChIKeyWCENBIHEPNUNQN-UHFFFAOYSA-N
XLogP3.19
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile (CID 174712624) is 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile is CC(C)Nc1nnccc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile?
The InChIKey is WCENBIHEPNUNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14(2)23-19-18(7-10-22-24-19)20(26)25-11-8-17(9-12-25)16-5-3-15(13-21)4-6-16/h3-7,10,14,17H,8-9,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile?
4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile has a molecular weight of 349.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 174712624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).