5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one

C12H6ClF6N3O — CID 20513806

IUPAC5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one
SMILESNc1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C12H6ClF6N3O/c13-9-8(20)4-21-22(10(9)23)7-2-5(11(14,15)16)1-6(3-7)12(17,18)19/h1-4H,20H2
InChIKeyUFSUPXAAMRDFBO-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.51
Rot. Bonds1

About 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one

5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one (PubChem CID 20513806) has the molecular formula C12H6ClF6N3O and a molecular weight of 357.64 g/mol. Its IUPAC name is 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one
PubChem CID20513806
Molecular FormulaC12H6ClF6N3O
Molecular Weight357.64 g/mol
Exact Mass357.01
IUPAC Name5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one
SMILESNc1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C12H6ClF6N3O/c13-9-8(20)4-21-22(10(9)23)7-2-5(11(14,15)16)1-6(3-7)12(17,18)19/h1-4H,20H2
InChIKeyUFSUPXAAMRDFBO-UHFFFAOYSA-N
XLogP3.51
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide
CID 19885082
5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 21485873
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
4-chloro-5-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 58585332
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
5-amino-4-chloro-2-phenylpyridazin-3-one;3,5-dibromo-4-hydroxybenzonitrile
CID 174814217
5-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 75355917
5-amino-4-chloro-2-phenylpyridazin-3-one;7-chloro-3-methylquinoline-8-carboxylic acid
CID 56841702
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133434647
5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 20533646
4-chloro-5-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133306073

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one?
The IUPAC name of 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one (CID 20513806) is 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one.
What is the SMILES notation for 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one?
The canonical SMILES for 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one is Nc1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1Cl.
What is the InChIKey of 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one?
The InChIKey is UFSUPXAAMRDFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF6N3O/c13-9-8(20)4-21-22(10(9)23)7-2-5(11(14,15)16)1-6(3-7)12(17,18)19/h1-4H,20H2.
What are the key properties of 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one?
5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one has a molecular weight of 357.64 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one is sourced from PubChem (CID 20513806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).