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

C26H22ClN5O3 — CID 121364586

IUPACN-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C26H22ClN5O3/c27-21-4-3-5-22(14-21)35-13-11-29-26(34)23-18-32(30-24(23)15-28)17-20-9-7-19(8-10-20)16-31-12-2-1-6-25(31)33/h1-10,12,14,18H,11,13,16-17H2,(H,29,34)
InChIKeyKPMIBBMTUQEJQB-UHFFFAOYSA-N
MW487.95 g/mol
LogP3.48
Rot. Bonds9

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

N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364586) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364586
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C26H22ClN5O3/c27-21-4-3-5-22(14-21)35-13-11-29-26(34)23-18-32(30-24(23)15-28)17-20-9-7-19(8-10-20)16-31-12-2-1-6-25(31)33/h1-10,12,14,18H,11,13,16-17H2,(H,29,34)
InChIKeyKPMIBBMTUQEJQB-UHFFFAOYSA-N
XLogP3.48
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 53.48
H-Bond Donors ≤ 51
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 N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364586) is N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is N#Cc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is KPMIBBMTUQEJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c27-21-4-3-5-22(14-21)35-13-11-29-26(34)23-18-32(30-24(23)15-28)17-20-9-7-19(8-10-20)16-31-12-2-1-6-25(31)33/h1-10,12,14,18H,11,13,16-17H2,(H,29,34).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 487.95 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-3-cyano-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).