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

C27H26ClFN4O4 — CID 121364572

IUPACN-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H26ClFN4O4/c1-36-18-25-22(27(35)30-11-13-37-21-9-10-24(29)23(28)14-21)17-33(31-25)16-20-7-5-19(6-8-20)15-32-12-3-2-4-26(32)34/h2-10,12,14,17H,11,13,15-16,18H2,1H3,(H,30,35)
InChIKeyYUQJMTWNZZCIDE-UHFFFAOYSA-N
MW524.98 g/mol
LogP3.89
Rot. Bonds11

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

N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364572) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364572
Molecular FormulaC27H26ClFN4O4
Molecular Weight524.98 g/mol
Exact Mass524.16
IUPAC NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H26ClFN4O4/c1-36-18-25-22(27(35)30-11-13-37-21-9-10-24(29)23(28)14-21)17-33(31-25)16-20-7-5-19(6-8-20)15-32-12-3-2-4-26(32)34/h2-10,12,14,17H,11,13,15-16,18H2,1H3,(H,30,35)
InChIKeyYUQJMTWNZZCIDE-UHFFFAOYSA-N
XLogP3.89
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.89
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-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364572) is N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is YUQJMTWNZZCIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c1-36-18-25-22(27(35)30-11-13-37-21-9-10-24(29)23(28)14-21)17-33(31-25)16-20-7-5-19(6-8-20)15-32-12-3-2-4-26(32)34/h2-10,12,14,17H,11,13,15-16,18H2,1H3,(H,30,35).
What are the key properties of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 524.98 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).