2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

C18H13ClN6O2 — CID 169394022

IUPAC2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C18H13ClN6O2/c1-27-15-3-2-10(4-11(15)8-25-9-12(19)7-23-25)16-13(5-20)17(22)24-18(26)14(16)6-21/h2-4,7,9H,8H2,1H3,(H3,22,24,26)
InChIKeyKIJKELQFWBIZOP-UHFFFAOYSA-N
MW380.80 g/mol
LogP2.27
Rot. Bonds4

About 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394022) has the molecular formula C18H13ClN6O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394022
Molecular FormulaC18H13ClN6O2
Molecular Weight380.80 g/mol
Exact Mass380.08
IUPAC Name2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C18H13ClN6O2/c1-27-15-3-2-10(4-11(15)8-25-9-12(19)7-23-25)16-13(5-20)17(22)24-18(26)14(16)6-21/h2-4,7,9H,8H2,1H3,(H3,22,24,26)
InChIKeyKIJKELQFWBIZOP-UHFFFAOYSA-N
XLogP2.27
TPSA133.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406002
2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394058
2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393866
2-amino-4-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393867
2-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394054
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395332
2-amino-4-(5-chloro-2-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393229
2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393833
2-amino-4-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394022) is 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is KIJKELQFWBIZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O2/c1-27-15-3-2-10(4-11(15)8-25-9-12(19)7-23-25)16-13(5-20)17(22)24-18(26)14(16)6-21/h2-4,7,9H,8H2,1H3,(H3,22,24,26).
What are the key properties of 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 380.80 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).