4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one

C22H17ClN4O3 — CID 99801693

IUPAC4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESC[C@H](Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl)c1ccc2ccccc2c1
InChIInChI=1S/C22H17ClN4O3/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)25-20-13-24-26(22(28)21(20)23)18-8-10-19(11-9-18)27(29)30/h2-14,25H,1H3/t14-/m0/s1
InChIKeyKYLBBJCPBJAVNJ-AWEZNQCLSA-N
MW420.86 g/mol
LogP5.12
Rot. Bonds5

About 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 99801693) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID99801693
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESC[C@H](Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl)c1ccc2ccccc2c1
InChIInChI=1S/C22H17ClN4O3/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)25-20-13-24-26(22(28)21(20)23)18-8-10-19(11-9-18)27(29)30/h2-14,25H,1H3/t14-/m0/s1
InChIKeyKYLBBJCPBJAVNJ-AWEZNQCLSA-N
XLogP5.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-2-phenyl-5-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylamino]pyridazin-3-one
CID 78805465
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283632
4-chloro-2-phenyl-5-[[(1S)-1-thiophen-2-ylethyl]amino]pyridazin-3-one
CID 9109290
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
CID 133284407
4-chloro-2-phenyl-5-[1-(1-phenyltriazol-4-yl)ethylamino]pyridazin-3-one
CID 133365427
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133448216

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one (CID 99801693) is 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one is C[C@H](Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl)c1ccc2ccccc2c1.
What is the InChIKey of 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is KYLBBJCPBJAVNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)25-20-13-24-26(22(28)21(20)23)18-8-10-19(11-9-18)27(29)30/h2-14,25H,1H3/t14-/m0/s1.
What are the key properties of 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 420.86 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 99801693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).