(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

C18H19N7O — CID 135533253

IUPAC(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESCC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccc(O)cc3)n2)C(C)(C)C1
InChIInChI=1S/C18H19N7O/c1-11-9-18(2,3)25(24-11)17-22-15(21-16(20)23-17)13(10-19)8-12-4-6-14(26)7-5-12/h4-8,26H,9H2,1-3H3,(H2,20,21,22,23)/b13-8+
InChIKeyKRQQUDDFWODRAO-MDWZMJQESA-N
MW349.40 g/mol
LogP2.59
Rot. Bonds3

About (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 135533253) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID135533253
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESCC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccc(O)cc3)n2)C(C)(C)C1
InChIInChI=1S/C18H19N7O/c1-11-9-18(2,3)25(24-11)17-22-15(21-16(20)23-17)13(10-19)8-12-4-6-14(26)7-5-12/h4-8,26H,9H2,1-3H3,(H2,20,21,22,23)/b13-8+
InChIKeyKRQQUDDFWODRAO-MDWZMJQESA-N
XLogP2.59
TPSA124.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 135533253) is (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is CC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccc(O)cc3)n2)C(C)(C)C1.
What is the InChIKey of (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is KRQQUDDFWODRAO-MDWZMJQESA-N. The full InChI is InChI=1S/C18H19N7O/c1-11-9-18(2,3)25(24-11)17-22-15(21-16(20)23-17)13(10-19)8-12-4-6-14(26)7-5-12/h4-8,26H,9H2,1-3H3,(H2,20,21,22,23)/b13-8+.
What are the key properties of (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 349.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135533253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).