N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide

C23H32FN3O — CID 163827884

IUPACN-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide
SMILESCCCCCN1NC(C(=O)NC(C)C2C=CC=CC2)CC1c1ccccc1F
InChIInChI=1S/C23H32FN3O/c1-3-4-10-15-27-22(19-13-8-9-14-20(19)24)16-21(26-27)23(28)25-17(2)18-11-6-5-7-12-18/h5-9,11,13-14,17-18,21-22,26H,3-4,10,12,15-16H2,1-2H3,(H,25,28)
InChIKeyOBCMBJYFMIOEFD-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.27
Rot. Bonds8

About N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide

N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide (PubChem CID 163827884) has the molecular formula C23H32FN3O and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide
PubChem CID163827884
Molecular FormulaC23H32FN3O
Molecular Weight385.53 g/mol
Exact Mass385.25
IUPAC NameN-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide
SMILESCCCCCN1NC(C(=O)NC(C)C2C=CC=CC2)CC1c1ccccc1F
InChIInChI=1S/C23H32FN3O/c1-3-4-10-15-27-22(19-13-8-9-14-20(19)24)16-21(26-27)23(28)25-17(2)18-11-6-5-7-12-18/h5-9,11,13-14,17-18,21-22,26H,3-4,10,12,15-16H2,1-2H3,(H,25,28)
InChIKeyOBCMBJYFMIOEFD-UHFFFAOYSA-N
XLogP4.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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US10343992, Example 98
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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide?
The IUPAC name of N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide (CID 163827884) is N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide.
What is the SMILES notation for N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide?
The canonical SMILES for N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide is CCCCCN1NC(C(=O)NC(C)C2C=CC=CC2)CC1c1ccccc1F.
What is the InChIKey of N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide?
The InChIKey is OBCMBJYFMIOEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O/c1-3-4-10-15-27-22(19-13-8-9-14-20(19)24)16-21(26-27)23(28)25-17(2)18-11-6-5-7-12-18/h5-9,11,13-14,17-18,21-22,26H,3-4,10,12,15-16H2,1-2H3,(H,25,28).
What are the key properties of N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide?
N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide is sourced from PubChem (CID 163827884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).