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

C21H22N4O2 — CID 100766379

IUPAC5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
SMILESCOc1ccc(Cn2nc(OCc3cc(C)ccc3C)c(C#N)c2N)cc1
InChIInChI=1S/C21H22N4O2/c1-14-4-5-15(2)17(10-14)13-27-21-19(11-22)20(23)25(24-21)12-16-6-8-18(26-3)9-7-16/h4-10H,12-13,23H2,1-3H3
InChIKeyOMFXPIXWQOHKNY-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.59
Rot. Bonds6

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

5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 100766379) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
PubChem CID100766379
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
SMILESCOc1ccc(Cn2nc(OCc3cc(C)ccc3C)c(C#N)c2N)cc1
InChIInChI=1S/C21H22N4O2/c1-14-4-5-15(2)17(10-14)13-27-21-19(11-22)20(23)25(24-21)12-16-6-8-18(26-3)9-7-16/h4-10H,12-13,23H2,1-3H3
InChIKeyOMFXPIXWQOHKNY-UHFFFAOYSA-N
XLogP3.59
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764602
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549
5-amino-1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100765180
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
5-amino-1-(2-methoxyethyl)-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100763978
5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764815
5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763144
5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
CID 100763711
5-amino-3-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766310
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
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-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile (CID 100766379) is 5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile is COc1ccc(Cn2nc(OCc3cc(C)ccc3C)c(C#N)c2N)cc1.
What is the InChIKey of 5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is OMFXPIXWQOHKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-4-5-15(2)17(10-14)13-27-21-19(11-22)20(23)25(24-21)12-16-6-8-18(26-3)9-7-16/h4-10H,12-13,23H2,1-3H3.
What are the key properties of 5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile?
5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 362.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100766379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).