N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide

C23H30N4O — CID 143117822

IUPACN-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide
SMILESC=Cc1cc(/N=C(\C)NC(=O)C2CCCCC2)n(-c2cc(C)c(C)cc2C)n1
InChIInChI=1S/C23H30N4O/c1-6-20-14-22(24-18(5)25-23(28)19-10-8-7-9-11-19)27(26-20)21-13-16(3)15(2)12-17(21)4/h6,12-14,19H,1,7-11H2,2-5H3,(H,24,25,28)
InChIKeySVPOYHXKKSKVAS-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.19
Rot. Bonds4

About N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide

N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide (PubChem CID 143117822) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide
PubChem CID143117822
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC NameN-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide
SMILESC=Cc1cc(/N=C(\C)NC(=O)C2CCCCC2)n(-c2cc(C)c(C)cc2C)n1
InChIInChI=1S/C23H30N4O/c1-6-20-14-22(24-18(5)25-23(28)19-10-8-7-9-11-19)27(26-20)21-13-16(3)15(2)12-17(21)4/h6,12-14,19H,1,7-11H2,2-5H3,(H,24,25,28)
InChIKeySVPOYHXKKSKVAS-UHFFFAOYSA-N
XLogP5.19
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide?
The IUPAC name of N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide (CID 143117822) is N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide is C=Cc1cc(/N=C(\C)NC(=O)C2CCCCC2)n(-c2cc(C)c(C)cc2C)n1.
What is the InChIKey of N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide?
The InChIKey is SVPOYHXKKSKVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-6-20-14-22(24-18(5)25-23(28)19-10-8-7-9-11-19)27(26-20)21-13-16(3)15(2)12-17(21)4/h6,12-14,19H,1,7-11H2,2-5H3,(H,24,25,28).
What are the key properties of N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide?
N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide has a molecular weight of 378.52 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-[3-ethenyl-1-(2,4,5-trimethylphenyl)pyrazol-5-yl]-C-methylcarbonimidoyl]cyclohexanecarboxamide is sourced from PubChem (CID 143117822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).