5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile

C13H12N4O2 — CID 51178953

IUPAC5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile
SMILESCc1cccc(OCC(=O)n2ncc(C#N)c2N)c1
InChIInChI=1S/C13H12N4O2/c1-9-3-2-4-11(5-9)19-8-12(18)17-13(15)10(6-14)7-16-17/h2-5,7H,8,15H2,1H3
InChIKeyAAHXJUUILFBBTO-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.36
Rot. Bonds3

About 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile

5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile (PubChem CID 51178953) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile
PubChem CID51178953
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile
SMILESCc1cccc(OCC(=O)n2ncc(C#N)c2N)c1
InChIInChI=1S/C13H12N4O2/c1-9-3-2-4-11(5-9)19-8-12(18)17-13(15)10(6-14)7-16-17/h2-5,7H,8,15H2,1H3
InChIKeyAAHXJUUILFBBTO-UHFFFAOYSA-N
XLogP1.36
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile (CID 51178953) is 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile is Cc1cccc(OCC(=O)n2ncc(C#N)c2N)c1.
What is the InChIKey of 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile?
The InChIKey is AAHXJUUILFBBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-9-3-2-4-11(5-9)19-8-12(18)17-13(15)10(6-14)7-16-17/h2-5,7H,8,15H2,1H3.
What are the key properties of 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile?
5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile has a molecular weight of 256.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 51178953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).