2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione

C16H20ClN3O3 — CID 86743339

IUPAC2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione
SMILESCC/C(=N/OCC=CCl)C1C(=O)CC(c2cnn(C)c2)CC1=O
InChIInChI=1S/C16H20ClN3O3/c1-3-13(19-23-6-4-5-17)16-14(21)7-11(8-15(16)22)12-9-18-20(2)10-12/h4-5,9-11,16H,3,6-8H2,1-2H3/b5-4?,19-13-
InChIKeyAGECMDBGNQGCAV-HDAHCAQNSA-N
MW337.81 g/mol
LogP2.59
Rot. Bonds6

About 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione

2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione (PubChem CID 86743339) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione
PubChem CID86743339
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione
SMILESCC/C(=N/OCC=CCl)C1C(=O)CC(c2cnn(C)c2)CC1=O
InChIInChI=1S/C16H20ClN3O3/c1-3-13(19-23-6-4-5-17)16-14(21)7-11(8-15(16)22)12-9-18-20(2)10-12/h4-5,9-11,16H,3,6-8H2,1-2H3/b5-4?,19-13-
InChIKeyAGECMDBGNQGCAV-HDAHCAQNSA-N
XLogP2.59
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione (CID 86743339) is 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione is CC/C(=N/OCC=CCl)C1C(=O)CC(c2cnn(C)c2)CC1=O.
What is the InChIKey of 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione?
The InChIKey is AGECMDBGNQGCAV-HDAHCAQNSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-3-13(19-23-6-4-5-17)16-14(21)7-11(8-15(16)22)12-9-18-20(2)10-12/h4-5,9-11,16H,3,6-8H2,1-2H3/b5-4?,19-13-.
What are the key properties of 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione?
2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione has a molecular weight of 337.81 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-(3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl]-5-(1-methylpyrazol-4-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 86743339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).