1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea

C22H26N6O2 — CID 70872774

IUPAC1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cnn1
InChIInChI=1S/C22H26N6O2/c1-15(2)13-24-22(30)26-20-11-19(14-25-27-20)21(29)28-9-7-18(8-10-28)17-5-3-16(12-23)4-6-17/h3-6,11,14-15,18H,7-10,13H2,1-2H3,(H2,24,26,27,30)
InChIKeyZKEAAMFAUMZEAY-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.15
Rot. Bonds5

About 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea (PubChem CID 70872774) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea
PubChem CID70872774
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cnn1
InChIInChI=1S/C22H26N6O2/c1-15(2)13-24-22(30)26-20-11-19(14-25-27-20)21(29)28-9-7-18(8-10-28)17-5-3-16(12-23)4-6-17/h3-6,11,14-15,18H,7-10,13H2,1-2H3,(H2,24,26,27,30)
InChIKeyZKEAAMFAUMZEAY-UHFFFAOYSA-N
XLogP3.15
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea (CID 70872774) is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cnn1.
What is the InChIKey of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea?
The InChIKey is ZKEAAMFAUMZEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15(2)13-24-22(30)26-20-11-19(14-25-27-20)21(29)28-9-7-18(8-10-28)17-5-3-16(12-23)4-6-17/h3-6,11,14-15,18H,7-10,13H2,1-2H3,(H2,24,26,27,30).
What are the key properties of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea?
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea has a molecular weight of 406.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]pyridazin-3-yl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 70872774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).