(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C19H20N6 — CID 11860351

IUPAC(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@H](c2cnn(CC)c2C)C1(C#N)C#N
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/h6,9,14-15,17,23H,3-5,7H2,1-2H3/b23-18+/t14-,15+,17-/m1/s1
InChIKeyBDHGNOSBPXPMIJ-FGBZFLLXSA-N
MW332.41 g/mol
LogP3.23
Rot. Bonds2

About (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 11860351) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID11860351
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@H](c2cnn(CC)c2C)C1(C#N)C#N
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/h6,9,14-15,17,23H,3-5,7H2,1-2H3/b23-18+/t14-,15+,17-/m1/s1
InChIKeyBDHGNOSBPXPMIJ-FGBZFLLXSA-N
XLogP3.23
TPSA113.04 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 11860351) is (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@H](c2cnn(CC)c2C)C1(C#N)C#N.
What is the InChIKey of (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is BDHGNOSBPXPMIJ-FGBZFLLXSA-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/h6,9,14-15,17,23H,3-5,7H2,1-2H3/b23-18+/t14-,15+,17-/m1/s1.
What are the key properties of (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11860351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).