(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

C23H28N6O — CID 996673

IUPAC(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCCn1cc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@@H]3c2cn(CC)nc2C)c(C)n1
InChIInChI=1S/C23H28N6O/c1-5-28-12-17(14(3)26-28)10-16-8-7-9-18-21(19(11-24)23(25)30-22(16)18)20-13-29(6-2)27-15(20)4/h10,12-13,21H,5-9,25H2,1-4H3/b16-10+/t21-/m1/s1
InChIKeyAJIRHFHQUUUZQY-IGEMGIOYSA-N
MW404.52 g/mol
LogP4.07
Rot. Bonds4

About (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 996673) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID996673
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCCn1cc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@@H]3c2cn(CC)nc2C)c(C)n1
InChIInChI=1S/C23H28N6O/c1-5-28-12-17(14(3)26-28)10-16-8-7-9-18-21(19(11-24)23(25)30-22(16)18)20-13-29(6-2)27-15(20)4/h10,12-13,21H,5-9,25H2,1-4H3/b16-10+/t21-/m1/s1
InChIKeyAJIRHFHQUUUZQY-IGEMGIOYSA-N
XLogP4.07
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

Analyze (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1229828
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835512
6-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334674
(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4038201
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1215598
(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825
(8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 56960502
(4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5435354
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 71835500
(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823247

Frequently Asked Questions

What is the IUPAC name of (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 996673) is (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is CCn1cc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@@H]3c2cn(CC)nc2C)c(C)n1.
What is the InChIKey of (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is AJIRHFHQUUUZQY-IGEMGIOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-5-28-12-17(14(3)26-28)10-16-8-7-9-18-21(19(11-24)23(25)30-22(16)18)20-13-29(6-2)27-15(20)4/h10,12-13,21H,5-9,25H2,1-4H3/b16-10+/t21-/m1/s1.
What are the key properties of (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 404.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 996673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).