(4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C18H18N6 — CID 841809

IUPAC(4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1nn(C)cc1[C@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C18H18N6/c1-11-15(8-24(2)23-11)16-13-6-4-3-5-12(13)14(7-19)17(22)18(16,9-20)10-21/h5,8,13,16H,3-4,6,22H2,1-2H3/t13-,16-/m1/s1
InChIKeyQYGHQMGJZHOAKH-CZUORRHYSA-N
MW318.38 g/mol
LogP2.32
Rot. Bonds1

About (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 841809) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID841809
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name(4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1nn(C)cc1[C@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C18H18N6/c1-11-15(8-24(2)23-11)16-13-6-4-3-5-12(13)14(7-19)17(22)18(16,9-20)10-21/h5,8,13,16H,3-4,6,22H2,1-2H3/t13-,16-/m1/s1
InChIKeyQYGHQMGJZHOAKH-CZUORRHYSA-N
XLogP2.32
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.32
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 (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 841809) is (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is Cc1nn(C)cc1[C@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N.
What is the InChIKey of (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is QYGHQMGJZHOAKH-CZUORRHYSA-N. The full InChI is InChI=1S/C18H18N6/c1-11-15(8-24(2)23-11)16-13-6-4-3-5-12(13)14(7-19)17(22)18(16,9-20)10-21/h5,8,13,16H,3-4,6,22H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-amino-4-(1,3-dimethylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 841809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).