5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile

C16H20N4O2 — CID 100762587

IUPAC5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
SMILESCCCCn1nc(OCc2cccc(OC)c2)c(C#N)c1N
InChIInChI=1S/C16H20N4O2/c1-3-4-8-20-15(18)14(10-17)16(19-20)22-11-12-6-5-7-13(9-12)21-2/h5-7,9H,3-4,8,11,18H2,1-2H3
InChIKeyFJYWPGBZXWVSIX-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.72
Rot. Bonds7

About 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile

5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile (PubChem CID 100762587) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
PubChem CID100762587
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
SMILESCCCCn1nc(OCc2cccc(OC)c2)c(C#N)c1N
InChIInChI=1S/C16H20N4O2/c1-3-4-8-20-15(18)14(10-17)16(19-20)22-11-12-6-5-7-13(9-12)21-2/h5-7,9H,3-4,8,11,18H2,1-2H3
InChIKeyFJYWPGBZXWVSIX-UHFFFAOYSA-N
XLogP2.72
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-[(2-methoxyphenyl)methoxy]-1-pentylpyrazole-4-carbonitrile
CID 100763543
5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100762021
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
5-amino-3-[(3-chlorophenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763119
5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
5-amino-1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100765180
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549
3-[(3-methoxyphenyl)methoxy]pyrazine-2-carbonitrile
CID 55104413
3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbonitrile
CID 80510175
5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763144
5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766379
2-[(3-methoxyphenyl)methoxy]pyridin-3-amine
CID 24708484

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile (CID 100762587) is 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile is CCCCn1nc(OCc2cccc(OC)c2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile?
The InChIKey is FJYWPGBZXWVSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-4-8-20-15(18)14(10-17)16(19-20)22-11-12-6-5-7-13(9-12)21-2/h5-7,9H,3-4,8,11,18H2,1-2H3.
What are the key properties of 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile?
5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile is sourced from PubChem (CID 100762587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).