1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea

C21H25F3N6O2 — CID 11293868

IUPAC1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
SMILESCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C21H25F3N6O2/c1-2-3-10-25-20(32)26-17-8-9-18(28-27-17)29-11-13-30(14-12-29)19(31)15-6-4-5-7-16(15)21(22,23)24/h4-9H,2-3,10-14H2,1H3,(H2,25,26,27,32)
InChIKeyOHFQYUGIKZHXIQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.38
Rot. Bonds6

About 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea

1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea (PubChem CID 11293868) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
PubChem CID11293868
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
SMILESCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C21H25F3N6O2/c1-2-3-10-25-20(32)26-17-8-9-18(28-27-17)29-11-13-30(14-12-29)19(31)15-6-4-5-7-16(15)21(22,23)24/h4-9H,2-3,10-14H2,1H3,(H2,25,26,27,32)
InChIKeyOHFQYUGIKZHXIQ-UHFFFAOYSA-N
XLogP3.38
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?
The IUPAC name of 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea (CID 11293868) is 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?
The canonical SMILES for 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea is CCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?
The InChIKey is OHFQYUGIKZHXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-2-3-10-25-20(32)26-17-8-9-18(28-27-17)29-11-13-30(14-12-29)19(31)15-6-4-5-7-16(15)21(22,23)24/h4-9H,2-3,10-14H2,1H3,(H2,25,26,27,32).
What are the key properties of 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?
1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea has a molecular weight of 450.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea is sourced from PubChem (CID 11293868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).