N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide

C21H22N4O3 — CID 133108504

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide
SMILESNC(=O)c1ccccc1OCC#CCNC(=O)C1CC(c2ccccc2)NN1
InChIInChI=1S/C21H22N4O3/c22-20(26)16-10-4-5-11-19(16)28-13-7-6-12-23-21(27)18-14-17(24-25-18)15-8-2-1-3-9-15/h1-5,8-11,17-18,24-25H,12-14H2,(H2,22,26)(H,23,27)
InChIKeyAZHBFOHHKQPTLJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.89
Rot. Bonds6

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide (PubChem CID 133108504) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide
PubChem CID133108504
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide
SMILESNC(=O)c1ccccc1OCC#CCNC(=O)C1CC(c2ccccc2)NN1
InChIInChI=1S/C21H22N4O3/c22-20(26)16-10-4-5-11-19(16)28-13-7-6-12-23-21(27)18-14-17(24-25-18)15-8-2-1-3-9-15/h1-5,8-11,17-18,24-25H,12-14H2,(H2,22,26)(H,23,27)
InChIKeyAZHBFOHHKQPTLJ-UHFFFAOYSA-N
XLogP0.89
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide (CID 133108504) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide is NC(=O)c1ccccc1OCC#CCNC(=O)C1CC(c2ccccc2)NN1.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide?
The InChIKey is AZHBFOHHKQPTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-20(26)16-10-4-5-11-19(16)28-13-7-6-12-23-21(27)18-14-17(24-25-18)15-8-2-1-3-9-15/h1-5,8-11,17-18,24-25H,12-14H2,(H2,22,26)(H,23,27).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide is sourced from PubChem (CID 133108504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).