5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C15H18N4O3 — CID 68707523

IUPAC5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(-c2nn(CCO)c(N)c2C#N)ccc1OC
InChIInChI=1S/C15H18N4O3/c1-3-22-13-8-10(4-5-12(13)21-2)14-11(9-16)15(17)19(18-14)6-7-20/h4-5,8,20H,3,6-7,17H2,1-2H3
InChIKeyXRBBKZLCFLCWCQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.40
Rot. Bonds6

About 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 68707523) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID68707523
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(-c2nn(CCO)c(N)c2C#N)ccc1OC
InChIInChI=1S/C15H18N4O3/c1-3-22-13-8-10(4-5-12(13)21-2)14-11(9-16)15(17)19(18-14)6-7-20/h4-5,8,20H,3,6-7,17H2,1-2H3
InChIKeyXRBBKZLCFLCWCQ-UHFFFAOYSA-N
XLogP1.40
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 68707523) is 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CCOc1cc(-c2nn(CCO)c(N)c2C#N)ccc1OC.
What is the InChIKey of 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is XRBBKZLCFLCWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-22-13-8-10(4-5-12(13)21-2)14-11(9-16)15(17)19(18-14)6-7-20/h4-5,8,20H,3,6-7,17H2,1-2H3.
What are the key properties of 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 68707523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).