dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate

C18H15ClN4O5 — CID 136661106

IUPACdimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C2\CC(=O)N(c3cccnc3Cl)N2)cc(C(=O)OC)c1
InChIInChI=1S/C18H15ClN4O5/c1-27-17(25)10-6-11(18(26)28-2)8-12(7-10)21-14-9-15(24)23(22-14)13-4-3-5-20-16(13)19/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyUKLTUWPFAHILHL-UHFFFAOYSA-N
MW402.79 g/mol
LogP2.28
Rot. Bonds4

About dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate (PubChem CID 136661106) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate
PubChem CID136661106
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Namedimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C2\CC(=O)N(c3cccnc3Cl)N2)cc(C(=O)OC)c1
InChIInChI=1S/C18H15ClN4O5/c1-27-17(25)10-6-11(18(26)28-2)8-12(7-10)21-14-9-15(24)23(22-14)13-4-3-5-20-16(13)19/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyUKLTUWPFAHILHL-UHFFFAOYSA-N
XLogP2.28
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate
CID 5303504
ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 86631717
dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate
CID 18287797
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
methyl 2-oxo-1-pyridin-2-yl-3H-indole-5-carboxylate
CID 132570700
1-(2-chloro-3-pyridinyl)pyrrolidine-2,5-dione
CID 83813700
methyl 3-(2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carbonylamino)benzoate
CID 20920703
methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate
CID 170744620
methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 67496548
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl 4-[(2-chloropyridine-3-carbonyl)amino]-3-methylbenzoate
CID 60722400
methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18843209

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate (CID 136661106) is dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(/N=C2\CC(=O)N(c3cccnc3Cl)N2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate?
The InChIKey is UKLTUWPFAHILHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c1-27-17(25)10-6-11(18(26)28-2)8-12(7-10)21-14-9-15(24)23(22-14)13-4-3-5-20-16(13)19/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate has a molecular weight of 402.79 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 136661106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).