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

C13H12Cl2N4O2 — CID 6893196

IUPACmethyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C13H12Cl2N4O2/c1-8-11(7-16-17-13(20)21-2)12(15)19(18-8)10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,17,20)/b16-7+
InChIKeyHBSNMVBGMVTYQA-FRKPEAEDSA-N
MW327.17 g/mol
LogP3.18
Rot. Bonds3

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

methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate (PubChem CID 6893196) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
PubChem CID6893196
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Namemethyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C13H12Cl2N4O2/c1-8-11(7-16-17-13(20)21-2)12(15)19(18-8)10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,17,20)/b16-7+
InChIKeyHBSNMVBGMVTYQA-FRKPEAEDSA-N
XLogP3.18
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.18
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 methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate (CID 6893196) is methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl.
What is the InChIKey of methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate?
The InChIKey is HBSNMVBGMVTYQA-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c1-8-11(7-16-17-13(20)21-2)12(15)19(18-8)10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,17,20)/b16-7+.
What are the key properties of methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate?
methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate has a molecular weight of 327.17 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate is sourced from PubChem (CID 6893196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).