diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate

C18H21N3O4 — CID 4073731

IUPACdiethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H21N3O4/c1-4-24-17(22)15(18(23)25-5-2)12-19-16-11-13(3)20-21(16)14-9-7-6-8-10-14/h6-12,19H,4-5H2,1-3H3
InChIKeyTVSVMTAKQMRRQA-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.60
Rot. Bonds7

About diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate (PubChem CID 4073731) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate
PubChem CID4073731
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namediethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H21N3O4/c1-4-24-17(22)15(18(23)25-5-2)12-19-16-11-13(3)20-21(16)14-9-7-6-8-10-14/h6-12,19H,4-5H2,1-3H3
InChIKeyTVSVMTAKQMRRQA-UHFFFAOYSA-N
XLogP2.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-({[1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]amino}methylene)malonate
CID 3849628
diethyl 2-({[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]amino}methylene)malonate
CID 4441417
ethyl (2E)-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]but-2-enoate
CID 788732
diethyl 2-{[(3-methyl-4-phenyl-1H-pyrazol-5-yl)amino]methylene}malonate
CID 4374388
2-(5-Anilino-3-methylpyrazol-1-yl)ethyl acetate
CID 2366402
Ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate
CID 2888865
1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate
CID 129023433
Diethyl 2-[[[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methylidene]propanedioate
CID 135257963
Diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 135257989
Diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate
CID 135258008
Diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 146500500
Diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate
CID 146500504

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate (CID 4073731) is diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1-c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate?
The InChIKey is TVSVMTAKQMRRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-4-24-17(22)15(18(23)25-5-2)12-19-16-11-13(3)20-21(16)14-9-7-6-8-10-14/h6-12,19H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate has a molecular weight of 343.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(5-methyl-2-phenylpyrazol-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 4073731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).