N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H26ClFN4O4 — CID 121364644

IUPACN-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cc(F)cc(Cl)c1
InChIInChI=1S/C27H26ClFN4O4/c1-36-18-25-24(27(35)30-9-11-37-23-13-21(28)12-22(29)14-23)17-33(31-25)16-20-7-5-19(6-8-20)15-32-10-3-2-4-26(32)34/h2-8,10,12-14,17H,9,11,15-16,18H2,1H3,(H,30,35)
InChIKeyPESKEKJIRKNHGR-UHFFFAOYSA-N
MW524.98 g/mol
LogP3.89
Rot. Bonds11

About N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364644) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364644
Molecular FormulaC27H26ClFN4O4
Molecular Weight524.98 g/mol
Exact Mass524.16
IUPAC NameN-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cc(F)cc(Cl)c1
InChIInChI=1S/C27H26ClFN4O4/c1-36-18-25-24(27(35)30-9-11-37-23-13-21(28)12-22(29)14-23)17-33(31-25)16-20-7-5-19(6-8-20)15-32-10-3-2-4-26(32)34/h2-8,10,12-14,17H,9,11,15-16,18H2,1H3,(H,30,35)
InChIKeyPESKEKJIRKNHGR-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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Related Compounds

Sebetralstat
CID 121365142
Kallikrein-IN-1
CID 121365006
US10781181, Example 100
CID 121364592
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096
US10364238, Example 54
CID 121365119
US10364238, Example 52
CID 121365123
US10364238, Example 129
CID 121365133
US11001578, Example 99
CID 121365144
US10364238, Example 42
CID 121365159
US10781181, Example 1
CID 132043552

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364644) is N-[2-(3-chloro-5-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-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cc(F)cc(Cl)c1.
What is the InChIKey of N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is PESKEKJIRKNHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c1-36-18-25-24(27(35)30-9-11-37-23-13-21(28)12-22(29)14-23)17-33(31-25)16-20-7-5-19(6-8-20)15-32-10-3-2-4-26(32)34/h2-8,10,12-14,17H,9,11,15-16,18H2,1H3,(H,30,35).
What are the key properties of N-[2-(3-chloro-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[2-(3-chloro-5-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-5-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).