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

C24H22ClN5O3 — CID 121364558

IUPAC3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESNc1nn(Cc2ccc(-n3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C24H22ClN5O3/c25-18-4-3-5-20(14-18)33-13-11-27-24(32)21-16-29(28-23(21)26)15-17-7-9-19(10-8-17)30-12-2-1-6-22(30)31/h1-10,12,14,16H,11,13,15H2,(H2,26,28)(H,27,32)
InChIKeyRRMZZTMCFSXHCD-UHFFFAOYSA-N
MW463.93 g/mol
LogP3.13
Rot. Bonds8

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

3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364558) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364558
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESNc1nn(Cc2ccc(-n3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C24H22ClN5O3/c25-18-4-3-5-20(14-18)33-13-11-27-24(32)21-16-29(28-23(21)26)15-17-7-9-19(10-8-17)30-12-2-1-6-22(30)31/h1-10,12,14,16H,11,13,15H2,(H2,26,28)(H,27,32)
InChIKeyRRMZZTMCFSXHCD-UHFFFAOYSA-N
XLogP3.13
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide (CID 121364558) is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide is Nc1nn(Cc2ccc(-n3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1.
What is the InChIKey of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is RRMZZTMCFSXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-18-4-3-5-20(14-18)33-13-11-27-24(32)21-16-29(28-23(21)26)15-17-7-9-19(10-8-17)30-12-2-1-6-22(30)31/h1-10,12,14,16H,11,13,15H2,(H2,26,28)(H,27,32).
What are the key properties of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide?
3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 463.93 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).