2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide

C13H13ClN4O — CID 5410789

IUPAC2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide
SMILESCCn1cc(/C=N\NC(=O)c2ccccc2Cl)cn1
InChIInChI=1S/C13H13ClN4O/c1-2-18-9-10(8-16-18)7-15-17-13(19)11-5-3-4-6-12(11)14/h3-9H,2H2,1H3,(H,17,19)/b15-7-
InChIKeyCMTHQJNBLXFBSR-CHHVJCJISA-N
MW276.73 g/mol
LogP2.32
Rot. Bonds4

About 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide

2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 5410789) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID5410789
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide
SMILESCCn1cc(/C=N\NC(=O)c2ccccc2Cl)cn1
InChIInChI=1S/C13H13ClN4O/c1-2-18-9-10(8-16-18)7-15-17-13(19)11-5-3-4-6-12(11)14/h3-9H,2H2,1H3,(H,17,19)/b15-7-
InChIKeyCMTHQJNBLXFBSR-CHHVJCJISA-N
XLogP2.32
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide (CID 5410789) is 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide is CCn1cc(/C=N\NC(=O)c2ccccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is CMTHQJNBLXFBSR-CHHVJCJISA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-2-18-9-10(8-16-18)7-15-17-13(19)11-5-3-4-6-12(11)14/h3-9H,2H2,1H3,(H,17,19)/b15-7-.
What are the key properties of 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide?
2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 276.73 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 5410789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).