4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one

C17H15ClN4O3S — CID 133334512

IUPAC4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCCN(Cc1cccs1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl
InChIInChI=1S/C17H15ClN4O3S/c1-2-20(11-14-4-3-9-26-14)15-10-19-21(17(23)16(15)18)12-5-7-13(8-6-12)22(24)25/h3-10H,2,11H2,1H3
InChIKeyLTGUNQCKODGGME-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.88
Rot. Bonds6

About 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133334512) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133334512
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCCN(Cc1cccs1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl
InChIInChI=1S/C17H15ClN4O3S/c1-2-20(11-14-4-3-9-26-14)15-10-19-21(17(23)16(15)18)12-5-7-13(8-6-12)22(24)25/h3-10H,2,11H2,1H3
InChIKeyLTGUNQCKODGGME-UHFFFAOYSA-N
XLogP3.88
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-ethyl-5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 133468172
4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283693
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
CID 133476465
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde
CID 60658726
2-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 61436638
N-ethyl-4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 40677180
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
N-ethyl-4-(methylaminomethyl)-N-(thiophen-2-ylmethyl)pyridin-3-amine
CID 105073508

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133334512) is 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one is CCN(Cc1cccs1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is LTGUNQCKODGGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-2-20(11-14-4-3-9-26-14)15-10-19-21(17(23)16(15)18)12-5-7-13(8-6-12)22(24)25/h3-10H,2,11H2,1H3.
What are the key properties of 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 390.85 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133334512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).