4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid

C15H18N4O2 — CID 75406056

IUPAC4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N\Nc1ccc(C(=O)O)cc1)c1cnn(C(C)C)c1
InChIInChI=1S/C15H18N4O2/c1-10(2)19-9-13(8-16-19)11(3)17-18-14-6-4-12(5-7-14)15(20)21/h4-10,18H,1-3H3,(H,20,21)/b17-11+
InChIKeyRZYGGFYNXFYDSM-GZTJUZNOSA-N
MW286.33 g/mol
LogP3.00
Rot. Bonds5

About 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid (PubChem CID 75406056) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid
PubChem CID75406056
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N\Nc1ccc(C(=O)O)cc1)c1cnn(C(C)C)c1
InChIInChI=1S/C15H18N4O2/c1-10(2)19-9-13(8-16-19)11(3)17-18-14-6-4-12(5-7-14)15(20)21/h4-10,18H,1-3H3,(H,20,21)/b17-11+
InChIKeyRZYGGFYNXFYDSM-GZTJUZNOSA-N
XLogP3.00
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
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 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid (CID 75406056) is 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid is C/C(=N\Nc1ccc(C(=O)O)cc1)c1cnn(C(C)C)c1.
What is the InChIKey of 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid?
The InChIKey is RZYGGFYNXFYDSM-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10(2)19-9-13(8-16-19)11(3)17-18-14-6-4-12(5-7-14)15(20)21/h4-10,18H,1-3H3,(H,20,21)/b17-11+.
What are the key properties of 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 75406056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).