4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C18H12ClF5N4O — CID 133474686

IUPAC4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(C(F)F)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H12ClF5N4O/c19-15-13(25-7-10-1-3-11(4-2-10)16(20)21)9-27-28(17(15)29)14-6-5-12(8-26-14)18(22,23)24/h1-6,8-9,16,25H,7H2
InChIKeyBDCVCYXDSGRJCD-UHFFFAOYSA-N
MW430.76 g/mol
LogP4.85
Rot. Bonds5

About 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 133474686) has the molecular formula C18H12ClF5N4O and a molecular weight of 430.76 g/mol. Its IUPAC name is 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID133474686
Molecular FormulaC18H12ClF5N4O
Molecular Weight430.76 g/mol
Exact Mass430.06
IUPAC Name4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(C(F)F)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H12ClF5N4O/c19-15-13(25-7-10-1-3-11(4-2-10)16(20)21)9-27-28(17(15)29)14-6-5-12(8-26-14)18(22,23)24/h1-6,8-9,16,25H,7H2
InChIKeyBDCVCYXDSGRJCD-UHFFFAOYSA-N
XLogP4.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60503092
4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 137271819
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24656839
5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile
CID 133299904
3-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 60507712
4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133277489
4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60504252
N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]ethyl]acetamide
CID 17419898
5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55830118
4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133460033
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133337934

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 133474686) is 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(NCc2ccc(C(F)F)cc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is BDCVCYXDSGRJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF5N4O/c19-15-13(25-7-10-1-3-11(4-2-10)16(20)21)9-27-28(17(15)29)14-6-5-12(8-26-14)18(22,23)24/h1-6,8-9,16,25H,7H2.
What are the key properties of 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 430.76 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[4-(difluoromethyl)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 133474686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).