2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C19H20N6 — CID 4157696

IUPAC2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCn1ncc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1C
InChIInChI=1S/C19H20N6/c1-3-25-12(2)16(9-24-25)17-14-7-5-4-6-13(14)15(8-20)18(23)19(17,10-21)11-22/h6,9,14,17H,3-5,7,23H2,1-2H3
InChIKeyVJAJPRLYWXWDJL-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.81
Rot. Bonds2

About 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 4157696) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID4157696
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCn1ncc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1C
InChIInChI=1S/C19H20N6/c1-3-25-12(2)16(9-24-25)17-14-7-5-4-6-13(14)15(8-20)18(23)19(17,10-21)11-22/h6,9,14,17H,3-5,7,23H2,1-2H3
InChIKeyVJAJPRLYWXWDJL-UHFFFAOYSA-N
XLogP2.81
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 4157696) is 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CCn1ncc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1C.
What is the InChIKey of 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is VJAJPRLYWXWDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6/c1-3-25-12(2)16(9-24-25)17-14-7-5-4-6-13(14)15(8-20)18(23)19(17,10-21)11-22/h6,9,14,17H,3-5,7,23H2,1-2H3.
What are the key properties of 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 332.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 4157696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).