methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate

C13H13ClN4O2 — CID 5399642

IUPACmethyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C13H13ClN4O2/c1-9-11(8-15-16-13(19)20-2)12(14)18(17-9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,16,19)/b15-8-
InChIKeyWBKZQBGLSLKTEC-NVNXTCNLSA-N
MW292.73 g/mol
LogP2.52
Rot. Bonds3

About methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate

methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate (PubChem CID 5399642) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate
PubChem CID5399642
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Namemethyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C13H13ClN4O2/c1-9-11(8-15-16-13(19)20-2)12(14)18(17-9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,16,19)/b15-8-
InChIKeyWBKZQBGLSLKTEC-NVNXTCNLSA-N
XLogP2.52
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.52
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-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate (CID 5399642) is methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate is COC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate?
The InChIKey is WBKZQBGLSLKTEC-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-9-11(8-15-16-13(19)20-2)12(14)18(17-9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,16,19)/b15-8-.
What are the key properties of methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate?
methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate has a molecular weight of 292.73 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate is sourced from PubChem (CID 5399642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).