[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C20H20ClN3O4 — CID 7148844

IUPAC[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1cc(C(=O)[C@@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O4/c1-11-10-16(12(2)24(11)15-6-4-14(21)5-7-15)19(26)13(3)28-20(27)17-8-9-18(25)23-22-17/h4-7,10,13H,8-9H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyIBGSWBSPGLCIAK-CYBMUJFWSA-N
MW401.85 g/mol
LogP3.13
Rot. Bonds5

About [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7148844) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7148844
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1cc(C(=O)[C@@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O4/c1-11-10-16(12(2)24(11)15-6-4-14(21)5-7-15)19(26)13(3)28-20(27)17-8-9-18(25)23-22-17/h4-7,10,13H,8-9H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyIBGSWBSPGLCIAK-CYBMUJFWSA-N
XLogP3.13
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626216
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 3538123
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7866458
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4637279
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939740
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939739
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3450679
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7720747
[(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211452
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820686

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7148844) is [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is Cc1cc(C(=O)[C@@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is IBGSWBSPGLCIAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-11-10-16(12(2)24(11)15-6-4-14(21)5-7-15)19(26)13(3)28-20(27)17-8-9-18(25)23-22-17/h4-7,10,13H,8-9H2,1-3H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7148844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).