2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol

C16H18F3N5O — CID 137029453

IUPAC2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)10-23-5-7-24(8-6-23)13-9-12(21-22-15(13)20)11-3-1-2-4-14(11)25/h1-4,9,25H,5-8,10H2,(H2,20,22)
InChIKeyIVJLZCMPNXLSNI-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.12
Rot. Bonds3

About 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 137029453) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol
PubChem CID137029453
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)10-23-5-7-24(8-6-23)13-9-12(21-22-15(13)20)11-3-1-2-4-14(11)25/h1-4,9,25H,5-8,10H2,(H2,20,22)
InChIKeyIVJLZCMPNXLSNI-UHFFFAOYSA-N
XLogP2.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol (CID 137029453) is 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol?
The InChIKey is IVJLZCMPNXLSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c17-16(18,19)10-23-5-7-24(8-6-23)13-9-12(21-22-15(13)20)11-3-1-2-4-14(11)25/h1-4,9,25H,5-8,10H2,(H2,20,22).
What are the key properties of 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 353.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137029453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).