N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide

C18H23N5O2 — CID 123345113

IUPACN-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
SMILESCC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(C2COC2)c1
InChIInChI=1S/C18H23N5O2/c1-11(2)17(18(24)22-13(4)14(5-19)6-20)12(3)15-7-21-23(8-15)16-9-25-10-16/h5,7-8,11,16H,9-10,19H2,1-4H3/b14-5?,17-12?,22-13+
InChIKeyAGDKIJLSNURCMD-AJURQASVSA-N
MW341.42 g/mol
LogP2.24
Rot. Bonds5

About N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide

N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide (PubChem CID 123345113) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide.

Molecular Properties

Compound NameN-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
PubChem CID123345113
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
SMILESCC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(C2COC2)c1
InChIInChI=1S/C18H23N5O2/c1-11(2)17(18(24)22-13(4)14(5-19)6-20)12(3)15-7-21-23(8-15)16-9-25-10-16/h5,7-8,11,16H,9-10,19H2,1-4H3/b14-5?,17-12?,22-13+
InChIKeyAGDKIJLSNURCMD-AJURQASVSA-N
XLogP2.24
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The IUPAC name of N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide (CID 123345113) is N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide.
What is the SMILES notation for N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The canonical SMILES for N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide is CC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(C2COC2)c1.
What is the InChIKey of N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The InChIKey is AGDKIJLSNURCMD-AJURQASVSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11(2)17(18(24)22-13(4)14(5-19)6-20)12(3)15-7-21-23(8-15)16-9-25-10-16/h5,7-8,11,16H,9-10,19H2,1-4H3/b14-5?,17-12?,22-13+.
What are the key properties of N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide has a molecular weight of 341.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide is sourced from PubChem (CID 123345113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).