4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one

C15H15ClN4O3 — CID 133283693

IUPAC4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCN(CC1CC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl
InChIInChI=1S/C15H15ClN4O3/c1-18(9-10-2-3-10)13-8-17-19(15(21)14(13)16)11-4-6-12(7-5-11)20(22)23/h4-8,10H,2-3,9H2,1H3
InChIKeyWJGDIUKCOYGKNA-UHFFFAOYSA-N
MW334.76 g/mol
LogP2.64
Rot. Bonds5

About 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133283693) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133283693
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCN(CC1CC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl
InChIInChI=1S/C15H15ClN4O3/c1-18(9-10-2-3-10)13-8-17-19(15(21)14(13)16)11-4-6-12(7-5-11)20(22)23/h4-8,10H,2-3,9H2,1H3
InChIKeyWJGDIUKCOYGKNA-UHFFFAOYSA-N
XLogP2.64
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
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-5-[ethyl(thiophen-2-ylmethyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133334512
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
4-chloro-2-(4-chlorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyridazin-3-one
CID 133381459
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
CID 133283365
4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 25470822
4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one
CID 9195293
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
CID 122051215
4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283944

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133283693) is 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one is CN(CC1CC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is WJGDIUKCOYGKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-18(9-10-2-3-10)13-8-17-19(15(21)14(13)16)11-4-6-12(7-5-11)20(22)23/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 334.76 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133283693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).