ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate

C19H20N4O2S — CID 50844564

IUPACethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(SCc3ccccc3C)nn2)c1C
InChIInChI=1S/C19H20N4O2S/c1-4-25-19(24)16-11-20-23(14(16)3)17-9-10-18(22-21-17)26-12-15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3
InChIKeyZVNXOVKPJIIXCX-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.75
Rot. Bonds6

About ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate (PubChem CID 50844564) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate
PubChem CID50844564
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Nameethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(SCc3ccccc3C)nn2)c1C
InChIInChI=1S/C19H20N4O2S/c1-4-25-19(24)16-11-20-23(14(16)3)17-9-10-18(22-21-17)26-12-15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3
InChIKeyZVNXOVKPJIIXCX-UHFFFAOYSA-N
XLogP3.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 50844729
ethyl 1-[5-(hydroxymethyl)-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 86692597
ethyl 1-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 141302909
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
CID 2669314
ethyl 1-(4-fluoro-2-methylphenyl)-5-methylpyrazole-4-carboxylate
CID 55258068
methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate
CID 66449412
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate (CID 50844564) is ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(SCc3ccccc3C)nn2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate?
The InChIKey is ZVNXOVKPJIIXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-4-25-19(24)16-11-20-23(14(16)3)17-9-10-18(22-21-17)26-12-15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 50844564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).