4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one

C23H21N5O4S — CID 69162212

IUPAC4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(-c3nccs3)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C23H21N5O4S/c1-4-26(2)21-14-18(15-6-5-7-17(12-15)32-3)25-27(23(21)29)20-13-16(22-24-10-11-33-22)8-9-19(20)28(30)31/h5-14H,4H2,1-3H3
InChIKeySNLIPCQXXNRQDY-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.40
Rot. Bonds7

About 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one

4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one (PubChem CID 69162212) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one
PubChem CID69162212
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(-c3nccs3)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C23H21N5O4S/c1-4-26(2)21-14-18(15-6-5-7-17(12-15)32-3)25-27(23(21)29)20-13-16(22-24-10-11-33-22)8-9-19(20)28(30)31/h5-14H,4H2,1-3H3
InChIKeySNLIPCQXXNRQDY-UHFFFAOYSA-N
XLogP4.40
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one
CID 69160542
2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162237
2-(2-bromophenyl)-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69160001
2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid
CID 69161797
4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69161417
ethane;4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-(2-methylphenyl)pyridazin-3-one;formaldehyde;methoxymethane
CID 143462893
2-(2-amino-5-morpholin-4-ylphenyl)-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162233
6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one
CID 69180398
3-(3-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrazol-5-amine
CID 82881440
2-[3-(1-ethylpyrazol-3-yl)phenyl]-1,3-thiazole
CID 29150984
4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160744
6-(3-methoxyphenyl)-N-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxamide
CID 69162734

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one?
The IUPAC name of 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one (CID 69162212) is 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one is CCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(-c3nccs3)ccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one?
The InChIKey is SNLIPCQXXNRQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-4-26(2)21-14-18(15-6-5-7-17(12-15)32-3)25-27(23(21)29)20-13-16(22-24-10-11-33-22)8-9-19(20)28(30)31/h5-14H,4H2,1-3H3.
What are the key properties of 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one?
4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one has a molecular weight of 463.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one is sourced from PubChem (CID 69162212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).