propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate

C22H21ClN4O5 — CID 57075972

IUPACpropyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCCCOC(=O)C1C(C)=NN=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C1c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O5/c1-3-10-32-22(29)18-13(2)25-26-20(19(18)14-6-4-7-15(23)11-14)21(28)24-16-8-5-9-17(12-16)27(30)31/h4-9,11-12,18-19H,3,10H2,1-2H3,(H,24,28)
InChIKeyZUVRWRMQPPKPDL-UHFFFAOYSA-N
MW456.89 g/mol
LogP4.37
Rot. Bonds7

About propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate

propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate (PubChem CID 57075972) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate.

Molecular Properties

Compound Namepropyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate
PubChem CID57075972
Molecular FormulaC22H21ClN4O5
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Namepropyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCCCOC(=O)C1C(C)=NN=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C1c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O5/c1-3-10-32-22(29)18-13(2)25-26-20(19(18)14-6-4-7-15(23)11-14)21(28)24-16-8-5-9-17(12-16)27(30)31/h4-9,11-12,18-19H,3,10H2,1-2H3,(H,24,28)
InChIKeyZUVRWRMQPPKPDL-UHFFFAOYSA-N
XLogP4.37
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
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

propyl N-(3-nitrophenyl)carbamate
CID 522989
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991653
tert-butyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
CID 57202134
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
propyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089129
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
5-chloro-2-(methylamino)-N-(3-nitrophenyl)benzamide
CID 62166987
methyl 5-benzoyl-4-(3-chlorophenyl)-6-methyl-4,5-dihydropyridazine-3-carboxylate
CID 57076834
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637

Frequently Asked Questions

What is the IUPAC name of propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate?
The IUPAC name of propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate (CID 57075972) is propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate.
What is the SMILES notation for propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate?
The canonical SMILES for propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate is CCCOC(=O)C1C(C)=NN=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C1c1cccc(Cl)c1.
What is the InChIKey of propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate?
The InChIKey is ZUVRWRMQPPKPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-3-10-32-22(29)18-13(2)25-26-20(19(18)14-6-4-7-15(23)11-14)21(28)24-16-8-5-9-17(12-16)27(30)31/h4-9,11-12,18-19H,3,10H2,1-2H3,(H,24,28).
What are the key properties of propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate?
propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate has a molecular weight of 456.89 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate is sourced from PubChem (CID 57075972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).