methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate

C15H15ClFN3O2 — CID 142487600

IUPACmethyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nnc(Cl)c(C)c2C)c(F)c1
InChIInChI=1S/C15H15ClFN3O2/c1-8-9(2)15(20-19-14(8)16)18-12-5-4-10(6-11(12)17)7-13(21)22-3/h4-6H,7H2,1-3H3,(H,18,20)
InChIKeyVRHLXBVOTLCSNL-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate

methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate (PubChem CID 142487600) has the molecular formula C15H15ClFN3O2 and a molecular weight of 323.76 g/mol. Its IUPAC name is methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate
PubChem CID142487600
Molecular FormulaC15H15ClFN3O2
Molecular Weight323.76 g/mol
Exact Mass323.08
IUPAC Namemethyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nnc(Cl)c(C)c2C)c(F)c1
InChIInChI=1S/C15H15ClFN3O2/c1-8-9(2)15(20-19-14(8)16)18-12-5-4-10(6-11(12)17)7-13(21)22-3/h4-6H,7H2,1-3H3,(H,18,20)
InChIKeyVRHLXBVOTLCSNL-UHFFFAOYSA-N
XLogP3.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
methyl 2-(4-acetyl-3-fluorophenyl)acetate
CID 121231971
[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium
CID 67592648
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate
CID 178120806
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate
CID 178120928
6-chloro-N-[3-(methoxymethyl)phenyl]-4,5-dimethylpyridazin-3-amine
CID 55168145
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate
CID 58778884
2-[3-fluoro-4-(2-methylanilino)phenyl]acetic acid
CID 82300980

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate (CID 142487600) is methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate is COC(=O)Cc1ccc(Nc2nnc(Cl)c(C)c2C)c(F)c1.
What is the InChIKey of methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate?
The InChIKey is VRHLXBVOTLCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2/c1-8-9(2)15(20-19-14(8)16)18-12-5-4-10(6-11(12)17)7-13(21)22-3/h4-6H,7H2,1-3H3,(H,18,20).
What are the key properties of methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate?
methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate has a molecular weight of 323.76 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate is sourced from PubChem (CID 142487600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).