3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile

C19H17N5O2 — CID 89160829

IUPAC3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile
SMILESC=C(NCc1ccc(O)c(O)c1)c1cnn(-c2cccc(C#N)c2)c1N
InChIInChI=1S/C19H17N5O2/c1-12(22-10-14-5-6-17(25)18(26)8-14)16-11-23-24(19(16)21)15-4-2-3-13(7-15)9-20/h2-8,11,22,25-26H,1,10,21H2
InChIKeySSAHVPRNONAKCE-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.50
Rot. Bonds5

About 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile

3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile (PubChem CID 89160829) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile
PubChem CID89160829
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile
SMILESC=C(NCc1ccc(O)c(O)c1)c1cnn(-c2cccc(C#N)c2)c1N
InChIInChI=1S/C19H17N5O2/c1-12(22-10-14-5-6-17(25)18(26)8-14)16-11-23-24(19(16)21)15-4-2-3-13(7-15)9-20/h2-8,11,22,25-26H,1,10,21H2
InChIKeySSAHVPRNONAKCE-UHFFFAOYSA-N
XLogP2.50
TPSA120.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile (CID 89160829) is 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile is C=C(NCc1ccc(O)c(O)c1)c1cnn(-c2cccc(C#N)c2)c1N.
What is the InChIKey of 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile?
The InChIKey is SSAHVPRNONAKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-12(22-10-14-5-6-17(25)18(26)8-14)16-11-23-24(19(16)21)15-4-2-3-13(7-15)9-20/h2-8,11,22,25-26H,1,10,21H2.
What are the key properties of 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile?
3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile has a molecular weight of 347.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-[1-[(3,4-dihydroxyphenyl)methylamino]ethenyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 89160829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).