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

C26H23ClN6O3 — CID 139301878

IUPACN-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(Cl)cc1C#N
InChIInChI=1S/C26H23ClN6O3/c1-36-17-24-22(26(35)30-13-23-20(11-28)10-21(27)12-29-23)16-33(31-24)15-19-7-5-18(6-8-19)14-32-9-3-2-4-25(32)34/h2-10,12,16H,13-15,17H2,1H3,(H,30,35)
InChIKeyDLOVVYIYYDQZJE-UHFFFAOYSA-N
MW502.96 g/mol
LogP3.14
Rot. Bonds9

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

N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 139301878) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID139301878
Molecular FormulaC26H23ClN6O3
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC NameN-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(Cl)cc1C#N
InChIInChI=1S/C26H23ClN6O3/c1-36-17-24-22(26(35)30-13-23-20(11-28)10-21(27)12-29-23)16-33(31-24)15-19-7-5-18(6-8-19)14-32-9-3-2-4-25(32)34/h2-10,12,16H,13-15,17H2,1H3,(H,30,35)
InChIKeyDLOVVYIYYDQZJE-UHFFFAOYSA-N
XLogP3.14
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10364238, Example 31
CID 121365063
N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301812
US11180484, Example 28
CID 139301835
US11180484, Example 8
CID 139301847
US11180484, Example 27
CID 139301864
US11180484, Example 11
CID 139301865
US11180484, Example 29
CID 139301866
US11180484, Example 17
CID 139301867
US11180484, Example 22
CID 139301877
US10364238, Example 32
CID 121365092
US10364238, Example 36
CID 121365101
US10364238, Example 40
CID 121365155

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 139301878) is N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(Cl)cc1C#N.
What is the InChIKey of N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is DLOVVYIYYDQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c1-36-17-24-22(26(35)30-13-23-20(11-28)10-21(27)12-29-23)16-33(31-24)15-19-7-5-18(6-8-19)14-32-9-3-2-4-25(32)34/h2-10,12,16H,13-15,17H2,1H3,(H,30,35).
What are the key properties of N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 502.96 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-cyano-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139301878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).