5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile

C20H20N4O2 — CID 100765549

IUPAC5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
SMILESCOc1ccc(COc2nn(Cc3ccccc3C)c(N)c2C#N)cc1
InChIInChI=1S/C20H20N4O2/c1-14-5-3-4-6-16(14)12-24-19(22)18(11-21)20(23-24)26-13-15-7-9-17(25-2)10-8-15/h3-10H,12-13,22H2,1-2H3
InChIKeyYQNJVKPUHOXKIC-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.28
Rot. Bonds6

About 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile

5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 100765549) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
PubChem CID100765549
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
SMILESCOc1ccc(COc2nn(Cc3ccccc3C)c(N)c2C#N)cc1
InChIInChI=1S/C20H20N4O2/c1-14-5-3-4-6-16(14)12-24-19(22)18(11-21)20(23-24)26-13-15-7-9-17(25-2)10-8-15/h3-10H,12-13,22H2,1-2H3
InChIKeyYQNJVKPUHOXKIC-UHFFFAOYSA-N
XLogP3.28
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100765180
5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766379
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100762021
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764602
5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764815
5-amino-3-[(2-methoxyphenyl)methoxy]-1-pentylpyrazole-4-carbonitrile
CID 100763543
5-amino-3-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766310
5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
CID 100763711
5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100762587

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile (CID 100765549) is 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile is COc1ccc(COc2nn(Cc3ccccc3C)c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is YQNJVKPUHOXKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-5-3-4-6-16(14)12-24-19(22)18(11-21)20(23-24)26-13-15-7-9-17(25-2)10-8-15/h3-10H,12-13,22H2,1-2H3.
What are the key properties of 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile?
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100765549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).