diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate

C18H27N3O4 — CID 11198877

IUPACdiethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1C1CCCCC1)C(=O)OCC
InChIInChI=1S/C18H27N3O4/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/h11-12,14,19H,4-10H2,1-3H3
InChIKeyTWDVALVCUDRRSF-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.12
Rot. Bonds7

About diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate (PubChem CID 11198877) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
PubChem CID11198877
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namediethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1C1CCCCC1)C(=O)OCC
InChIInChI=1S/C18H27N3O4/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/h11-12,14,19H,4-10H2,1-3H3
InChIKeyTWDVALVCUDRRSF-UHFFFAOYSA-N
XLogP3.12
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate (CID 11198877) is diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1C1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The InChIKey is TWDVALVCUDRRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/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/h11-12,14,19H,4-10H2,1-3H3.
What are the key properties of diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate has a molecular weight of 349.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 11198877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).