[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate

C11H9ClN4O2 — CID 2744386

IUPAC[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1)c1ccn[nH]1
InChIInChI=1S/C11H9ClN4O2/c12-8-3-1-7(2-4-8)11(17)18-16-10(13)9-5-6-14-15-9/h1-6H,(H2,13,16)(H,14,15)
InChIKeyRGPLDGKUKLSUNS-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.54
Rot. Bonds3

About [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate

[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate (PubChem CID 2744386) has the molecular formula C11H9ClN4O2 and a molecular weight of 264.67 g/mol. Its IUPAC name is [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate
PubChem CID2744386
Molecular FormulaC11H9ClN4O2
Molecular Weight264.67 g/mol
Exact Mass264.04
IUPAC Name[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1)c1ccn[nH]1
InChIInChI=1S/C11H9ClN4O2/c12-8-3-1-7(2-4-8)11(17)18-16-10(13)9-5-6-14-15-9/h1-6H,(H2,13,16)(H,14,15)
InChIKeyRGPLDGKUKLSUNS-UHFFFAOYSA-N
XLogP1.54
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate?
The IUPAC name of [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate (CID 2744386) is [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate is NC(=NOC(=O)c1ccc(Cl)cc1)c1ccn[nH]1.
What is the InChIKey of [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate?
The InChIKey is RGPLDGKUKLSUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2/c12-8-3-1-7(2-4-8)11(17)18-16-10(13)9-5-6-14-15-9/h1-6H,(H2,13,16)(H,14,15).
What are the key properties of [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate?
[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate has a molecular weight of 264.67 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 2744386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).