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

C26H26ClN5O3 — CID 121364584

IUPAC3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1ccc(OCCNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)cc1Cl
InChIInChI=1S/C26H26ClN5O3/c1-18-5-10-21(14-23(18)27)35-13-11-29-26(34)22-17-32(30-25(22)28)16-20-8-6-19(7-9-20)15-31-12-3-2-4-24(31)33/h2-10,12,14,17H,11,13,15-16H2,1H3,(H2,28,30)(H,29,34)
InChIKeyUAYOLTXUOBQDMG-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.49
Rot. Bonds9

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

3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364584) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364584
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1ccc(OCCNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)cc1Cl
InChIInChI=1S/C26H26ClN5O3/c1-18-5-10-21(14-23(18)27)35-13-11-29-26(34)22-17-32(30-25(22)28)16-20-8-6-19(7-9-20)15-31-12-3-2-4-24(31)33/h2-10,12,14,17H,11,13,15-16H2,1H3,(H2,28,30)(H,29,34)
InChIKeyUAYOLTXUOBQDMG-UHFFFAOYSA-N
XLogP3.49
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.49
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-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364584) is 3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1ccc(OCCNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)cc1Cl.
What is the InChIKey of 3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is UAYOLTXUOBQDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-18-5-10-21(14-23(18)27)35-13-11-29-26(34)22-17-32(30-25(22)28)16-20-8-6-19(7-9-20)15-31-12-3-2-4-24(31)33/h2-10,12,14,17H,11,13,15-16H2,1H3,(H2,28,30)(H,29,34).
What are the key properties of 3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-amino-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 3.49, 9 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-chloro-4-methylphenoxy)ethyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).