4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C23H24ClF3N6O — CID 38795128

IUPAC4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCc1cccc(N2CCN(CCNc3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)c1
InChIInChI=1S/C23H24ClF3N6O/c1-16-3-2-4-18(13-16)32-11-9-31(10-12-32)8-7-28-19-15-30-33(22(34)21(19)24)20-6-5-17(14-29-20)23(25,26)27/h2-6,13-15,28H,7-12H2,1H3
InChIKeyAPOHRIQJNPSQIF-UHFFFAOYSA-N
MW492.93 g/mol
LogP3.84
Rot. Bonds6

About 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 38795128) has the molecular formula C23H24ClF3N6O and a molecular weight of 492.93 g/mol. Its IUPAC name is 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID38795128
Molecular FormulaC23H24ClF3N6O
Molecular Weight492.93 g/mol
Exact Mass492.17
IUPAC Name4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCc1cccc(N2CCN(CCNc3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)c1
InChIInChI=1S/C23H24ClF3N6O/c1-16-3-2-4-18(13-16)32-11-9-31(10-12-32)8-7-28-19-15-30-33(22(34)21(19)24)20-6-5-17(14-29-20)23(25,26)27/h2-6,13-15,28H,7-12H2,1H3
InChIKeyAPOHRIQJNPSQIF-UHFFFAOYSA-N
XLogP3.84
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 38795128) is 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is Cc1cccc(N2CCN(CCNc3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)c1.
What is the InChIKey of 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is APOHRIQJNPSQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O/c1-16-3-2-4-18(13-16)32-11-9-31(10-12-32)8-7-28-19-15-30-33(22(34)21(19)24)20-6-5-17(14-29-20)23(25,26)27/h2-6,13-15,28H,7-12H2,1H3.
What are the key properties of 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 492.93 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 38795128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).