5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide

C19H28ClN3O2 — CID 130181039

IUPAC5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide
SMILESCC1OC(C)(C)c2cccc(NC(=O)C3C(C)(C)NN(C)C3(C)Cl)c21
InChIInChI=1S/C19H28ClN3O2/c1-11-14-12(18(4,5)25-11)9-8-10-13(14)21-16(24)15-17(2,3)22-23(7)19(15,6)20/h8-11,15,22H,1-7H3,(H,21,24)
InChIKeyARHVKNIFJPFNHN-UHFFFAOYSA-N
MW365.91 g/mol
LogP3.75
Rot. Bonds2

About 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide

5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide (PubChem CID 130181039) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide
PubChem CID130181039
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide
SMILESCC1OC(C)(C)c2cccc(NC(=O)C3C(C)(C)NN(C)C3(C)Cl)c21
InChIInChI=1S/C19H28ClN3O2/c1-11-14-12(18(4,5)25-11)9-8-10-13(14)21-16(24)15-17(2,3)22-23(7)19(15,6)20/h8-11,15,22H,1-7H3,(H,21,24)
InChIKeyARHVKNIFJPFNHN-UHFFFAOYSA-N
XLogP3.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide?
The IUPAC name of 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide (CID 130181039) is 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide.
What is the SMILES notation for 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide?
The canonical SMILES for 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide is CC1OC(C)(C)c2cccc(NC(=O)C3C(C)(C)NN(C)C3(C)Cl)c21.
What is the InChIKey of 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide?
The InChIKey is ARHVKNIFJPFNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-11-14-12(18(4,5)25-11)9-8-10-13(14)21-16(24)15-17(2,3)22-23(7)19(15,6)20/h8-11,15,22H,1-7H3,(H,21,24).
What are the key properties of 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide?
5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide has a molecular weight of 365.91 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide is sourced from PubChem (CID 130181039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).