5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide

C21H29N5O3 — CID 74790623

IUPAC5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide
SMILESCC(=O)c1cccc(OCC2CC(C(=O)N(C)Cc3c(C)nn(C)c3C)NN2)c1
InChIInChI=1S/C21H29N5O3/c1-13-19(14(2)26(5)24-13)11-25(4)21(28)20-10-17(22-23-20)12-29-18-8-6-7-16(9-18)15(3)27/h6-9,17,20,22-23H,10-12H2,1-5H3
InChIKeyIDUFMUOXUBUZMH-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.51
Rot. Bonds7

About 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide

5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide (PubChem CID 74790623) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide
PubChem CID74790623
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide
SMILESCC(=O)c1cccc(OCC2CC(C(=O)N(C)Cc3c(C)nn(C)c3C)NN2)c1
InChIInChI=1S/C21H29N5O3/c1-13-19(14(2)26(5)24-13)11-25(4)21(28)20-10-17(22-23-20)12-29-18-8-6-7-16(9-18)15(3)27/h6-9,17,20,22-23H,10-12H2,1-5H3
InChIKeyIDUFMUOXUBUZMH-UHFFFAOYSA-N
XLogP1.51
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide?
The IUPAC name of 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide (CID 74790623) is 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide is CC(=O)c1cccc(OCC2CC(C(=O)N(C)Cc3c(C)nn(C)c3C)NN2)c1.
What is the InChIKey of 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide?
The InChIKey is IDUFMUOXUBUZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13-19(14(2)26(5)24-13)11-25(4)21(28)20-10-17(22-23-20)12-29-18-8-6-7-16(9-18)15(3)27/h6-9,17,20,22-23H,10-12H2,1-5H3.
What are the key properties of 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide?
5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 74790623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).