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

C16H18N8 — CID 6520514

IUPAC(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccc[nH]3)n2)C(C)(C)C1
InChIInChI=1S/C16H18N8/c1-10-8-16(2,3)24(23-10)15-21-13(20-14(18)22-15)11(9-17)7-12-5-4-6-19-12/h4-7,19H,8H2,1-3H3,(H2,18,20,21,22)/b11-7+
InChIKeyRDFWSBFKLWHYGZ-YRNVUSSQSA-N
MW322.38 g/mol
LogP2.21
Rot. Bonds3

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

(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 6520514) has the molecular formula C16H18N8 and a molecular weight of 322.38 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-(1H-pyrrol-2-yl)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-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID6520514
Molecular FormulaC16H18N8
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccc[nH]3)n2)C(C)(C)C1
InChIInChI=1S/C16H18N8/c1-10-8-16(2,3)24(23-10)15-21-13(20-14(18)22-15)11(9-17)7-12-5-4-6-19-12/h4-7,19H,8H2,1-3H3,(H2,18,20,21,22)/b11-7+
InChIKeyRDFWSBFKLWHYGZ-YRNVUSSQSA-N
XLogP2.21
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1H-pyrrol-2-yl)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-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 6520514) is (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(1H-pyrrol-2-yl)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-(1H-pyrrol-2-yl)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-(1H-pyrrol-2-yl)prop-2-enenitrile is CC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccc[nH]3)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-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is RDFWSBFKLWHYGZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H18N8/c1-10-8-16(2,3)24(23-10)15-21-13(20-14(18)22-15)11(9-17)7-12-5-4-6-19-12/h4-7,19H,8H2,1-3H3,(H2,18,20,21,22)/b11-7+.
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-(1H-pyrrol-2-yl)prop-2-enenitrile?
(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 322.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6520514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).