ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate

C14H14Cl2N4O2 — CID 6903983

IUPACethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c(C)nn(-c2ccccc2Cl)c1Cl
InChIInChI=1S/C14H14Cl2N4O2/c1-3-22-14(21)18-17-8-10-9(2)19-20(13(10)16)12-7-5-4-6-11(12)15/h4-8H,3H2,1-2H3,(H,18,21)/b17-8+
InChIKeyWMDJBMOPWXYAEA-CAOOACKPSA-N
MW341.20 g/mol
LogP3.57
Rot. Bonds4

About ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate

ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate (PubChem CID 6903983) has the molecular formula C14H14Cl2N4O2 and a molecular weight of 341.20 g/mol. Its IUPAC name is ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
PubChem CID6903983
Molecular FormulaC14H14Cl2N4O2
Molecular Weight341.20 g/mol
Exact Mass340.05
IUPAC Nameethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c(C)nn(-c2ccccc2Cl)c1Cl
InChIInChI=1S/C14H14Cl2N4O2/c1-3-22-14(21)18-17-8-10-9(2)19-20(13(10)16)12-7-5-4-6-11(12)15/h4-8H,3H2,1-2H3,(H,18,21)/b17-8+
InChIKeyWMDJBMOPWXYAEA-CAOOACKPSA-N
XLogP3.57
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate (CID 6903983) is ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate is CCOC(=O)N/N=C/c1c(C)nn(-c2ccccc2Cl)c1Cl.
What is the InChIKey of ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate?
The InChIKey is WMDJBMOPWXYAEA-CAOOACKPSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2/c1-3-22-14(21)18-17-8-10-9(2)19-20(13(10)16)12-7-5-4-6-11(12)15/h4-8H,3H2,1-2H3,(H,18,21)/b17-8+.
What are the key properties of ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate?
ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate has a molecular weight of 341.20 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate is sourced from PubChem (CID 6903983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).