methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate

C24H26F3N3O5 — CID 174378362

IUPACmethyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O5/c1-4-14-11-18(13-31)30(22(28)15-5-7-16(8-6-15)23(32)34-3)29-21(14)17-9-10-19(33-2)20(12-17)35-24(25,26)27/h5-10,12-14,18,22H,4,11,28H2,1-3H3
InChIKeyDCDVULKCFLMIHN-UHFFFAOYSA-N
MW493.48 g/mol
LogP4.04
Rot. Bonds8

About methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate

methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate (PubChem CID 174378362) has the molecular formula C24H26F3N3O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
PubChem CID174378362
Molecular FormulaC24H26F3N3O5
Molecular Weight493.48 g/mol
Exact Mass493.18
IUPAC Namemethyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O5/c1-4-14-11-18(13-31)30(22(28)15-5-7-16(8-6-15)23(32)34-3)29-21(14)17-9-10-19(33-2)20(12-17)35-24(25,26)27/h5-10,12-14,18,22H,4,11,28H2,1-3H3
InChIKeyDCDVULKCFLMIHN-UHFFFAOYSA-N
XLogP4.04
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
CID 174377130
2-[amino-[4-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
CID 174395656
methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
CID 174368697
methyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate
CID 18623316
ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate
CID 158088402
N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 174367871
N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride
CID 158765134
2-[amino-(4-pentanoylphenyl)methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydropyridazin-3-one
CID 150678315
N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
CID 18623510
methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
CID 10939029
N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide
CID 54305880
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120

Frequently Asked Questions

What is the IUPAC name of methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate (CID 174378362) is methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate is CCC1CC(C=O)N(C(N)c2ccc(C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1.
What is the InChIKey of methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The InChIKey is DCDVULKCFLMIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5/c1-4-14-11-18(13-31)30(22(28)15-5-7-16(8-6-15)23(32)34-3)29-21(14)17-9-10-19(33-2)20(12-17)35-24(25,26)27/h5-10,12-14,18,22H,4,11,28H2,1-3H3.
What are the key properties of methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate has a molecular weight of 493.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate is sourced from PubChem (CID 174378362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).