[6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine

C13H16F3N5O — CID 145361024

IUPAC[6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine
SMILESCOCCn1cc(-c2nnc(CN)cc2C)c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N5O/c1-8-5-9(6-17)18-19-11(8)10-7-21(3-4-22-2)20-12(10)13(14,15)16/h5,7H,3-4,6,17H2,1-2H3
InChIKeyQUHJAINZIZNWQN-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.77
Rot. Bonds5

About [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine

[6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine (PubChem CID 145361024) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine.

Molecular Properties

Compound Name[6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine
PubChem CID145361024
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC Name[6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine
SMILESCOCCn1cc(-c2nnc(CN)cc2C)c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N5O/c1-8-5-9(6-17)18-19-11(8)10-7-21(3-4-22-2)20-12(10)13(14,15)16/h5,7H,3-4,6,17H2,1-2H3
InChIKeyQUHJAINZIZNWQN-UHFFFAOYSA-N
XLogP1.77
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377912
4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanamide
CID 166474069
1-[2-ethoxy-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377879
1-(3-chloro-2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377874
ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole
CID 143746140
1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377798
1-[6-cyclopropyl-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 151858427
ethyl 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 119053470
1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol;difluoromethane;hydrofluoride
CID 161050931
[1-(2-methoxyethyl)imidazol-4-yl]methanamine
CID 82467874
4-iodo-1-(2-methoxyethyl)-3-methylpyrazole
CID 146412527
4-bromo-1-(2-methoxyethyl)-3-methylpyrazole
CID 141450417

Frequently Asked Questions

What is the IUPAC name of [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine?
The IUPAC name of [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine (CID 145361024) is [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine.
What is the SMILES notation for [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine?
The canonical SMILES for [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine is COCCn1cc(-c2nnc(CN)cc2C)c(C(F)(F)F)n1.
What is the InChIKey of [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine?
The InChIKey is QUHJAINZIZNWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O/c1-8-5-9(6-17)18-19-11(8)10-7-21(3-4-22-2)20-12(10)13(14,15)16/h5,7H,3-4,6,17H2,1-2H3.
What are the key properties of [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine?
[6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine has a molecular weight of 315.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methanamine is sourced from PubChem (CID 145361024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).