ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate

C19H20N4O3S — CID 50844729

IUPACethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(SCc3cccc(OC)c3)nn2)c1C
InChIInChI=1S/C19H20N4O3S/c1-4-26-19(24)16-11-20-23(13(16)2)17-8-9-18(22-21-17)27-12-14-6-5-7-15(10-14)25-3/h5-11H,4,12H2,1-3H3
InChIKeyUTLNKVXLDMACGX-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.45
Rot. Bonds7

About ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate

ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate (PubChem CID 50844729) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
PubChem CID50844729
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nameethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(SCc3cccc(OC)c3)nn2)c1C
InChIInChI=1S/C19H20N4O3S/c1-4-26-19(24)16-11-20-23(13(16)2)17-8-9-18(22-21-17)27-12-14-6-5-7-15(10-14)25-3/h5-11H,4,12H2,1-3H3
InChIKeyUTLNKVXLDMACGX-UHFFFAOYSA-N
XLogP3.45
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]pyridazin-3-yl]pyrazole-4-carboxylate
CID 50844564
ethyl 1-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 141302909
ethyl 5-amino-1-[2-(3-methoxyphenyl)acetyl]pyrazole-4-carboxylate
CID 2815824
ethyl 5-amino-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363338
ethyl 1-[5-(hydroxymethyl)-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 86692597
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazine
CID 121031286
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate
CID 990448
1-(6-benzylsulfanylpyridazin-3-yl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50768357
ethyl 5-amino-1-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 82365413
ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate
CID 116630037
ethyl 3-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55879747

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate (CID 50844729) is ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(SCc3cccc(OC)c3)nn2)c1C.
What is the InChIKey of ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate?
The InChIKey is UTLNKVXLDMACGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-26-19(24)16-11-20-23(13(16)2)17-8-9-18(22-21-17)27-12-14-6-5-7-15(10-14)25-3/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 50844729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).