N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C25H23ClN4O3 — CID 121364612

IUPACN-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C25H23ClN4O3/c26-22-4-3-5-23(14-22)33-13-11-27-25(32)21-15-28-30(18-21)17-20-9-7-19(8-10-20)16-29-12-2-1-6-24(29)31/h1-10,12,14-15,18H,11,13,16-17H2,(H,27,32)
InChIKeyYTKAVTOCDDALCO-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.60
Rot. Bonds9

About N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364612) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364612
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C25H23ClN4O3/c26-22-4-3-5-23(14-22)33-13-11-27-25(32)21-15-28-30(18-21)17-20-9-7-19(8-10-20)16-29-12-2-1-6-24(29)31/h1-10,12,14-15,18H,11,13,16-17H2,(H,27,32)
InChIKeyYTKAVTOCDDALCO-UHFFFAOYSA-N
XLogP3.60
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364612) is N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is O=C(NCCOc1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is YTKAVTOCDDALCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c26-22-4-3-5-23(14-22)33-13-11-27-25(32)21-15-28-30(18-21)17-20-9-7-19(8-10-20)16-29-12-2-1-6-24(29)31/h1-10,12,14-15,18H,11,13,16-17H2,(H,27,32).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).