[2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate

C20H26N6O3 — CID 173276445

IUPAC[2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
SMILESCON=C(C)c1ccn(C(C#N)=C(OC(=O)C(C)(C)C)c2c(C)c(C)nn2C)n1
InChIInChI=1S/C20H26N6O3/c1-12-13(2)22-25(7)17(12)18(29-19(27)20(4,5)6)16(11-21)26-10-9-15(23-26)14(3)24-28-8/h9-10H,1-8H3
InChIKeySGSUVAHNQCSAFA-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.04
Rot. Bonds5

About [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate

[2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate (PubChem CID 173276445) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
PubChem CID173276445
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name[2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
SMILESCON=C(C)c1ccn(C(C#N)=C(OC(=O)C(C)(C)C)c2c(C)c(C)nn2C)n1
InChIInChI=1S/C20H26N6O3/c1-12-13(2)22-25(7)17(12)18(29-19(27)20(4,5)6)16(11-21)26-10-9-15(23-26)14(3)24-28-8/h9-10H,1-8H3
InChIKeySGSUVAHNQCSAFA-UHFFFAOYSA-N
XLogP3.04
TPSA107.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate (CID 173276445) is [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate is CON=C(C)c1ccn(C(C#N)=C(OC(=O)C(C)(C)C)c2c(C)c(C)nn2C)n1.
What is the InChIKey of [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate?
The InChIKey is SGSUVAHNQCSAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-12-13(2)22-25(7)17(12)18(29-19(27)20(4,5)6)16(11-21)26-10-9-15(23-26)14(3)24-28-8/h9-10H,1-8H3.
What are the key properties of [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate?
[2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate has a molecular weight of 398.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[3-(N-methoxy-C-methylcarbonimidoyl)pyrazol-1-yl]-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 173276445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).