butyl 4-(1H-indazole-3-carbonylamino)benzoate

C19H19N3O3 — CID 16866357

IUPACbutyl 4-(1H-indazole-3-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C19H19N3O3/c1-2-3-12-25-19(24)13-8-10-14(11-9-13)20-18(23)17-15-6-4-5-7-16(15)21-22-17/h4-11H,2-3,12H2,1H3,(H,20,23)(H,21,22)
InChIKeyBWAWWCKJHMWVOA-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.77
Rot. Bonds6

About butyl 4-(1H-indazole-3-carbonylamino)benzoate

butyl 4-(1H-indazole-3-carbonylamino)benzoate (PubChem CID 16866357) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is butyl 4-(1H-indazole-3-carbonylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(1H-indazole-3-carbonylamino)benzoate
PubChem CID16866357
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namebutyl 4-(1H-indazole-3-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C19H19N3O3/c1-2-3-12-25-19(24)13-8-10-14(11-9-13)20-18(23)17-15-6-4-5-7-16(15)21-22-17/h4-11H,2-3,12H2,1H3,(H,20,23)(H,21,22)
InChIKeyBWAWWCKJHMWVOA-UHFFFAOYSA-N
XLogP3.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 46920237
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
CID 3544823
[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346483
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073

Frequently Asked Questions

What is the IUPAC name of butyl 4-(1H-indazole-3-carbonylamino)benzoate?
The IUPAC name of butyl 4-(1H-indazole-3-carbonylamino)benzoate (CID 16866357) is butyl 4-(1H-indazole-3-carbonylamino)benzoate.
What is the SMILES notation for butyl 4-(1H-indazole-3-carbonylamino)benzoate?
The canonical SMILES for butyl 4-(1H-indazole-3-carbonylamino)benzoate is CCCCOC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1.
What is the InChIKey of butyl 4-(1H-indazole-3-carbonylamino)benzoate?
The InChIKey is BWAWWCKJHMWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-3-12-25-19(24)13-8-10-14(11-9-13)20-18(23)17-15-6-4-5-7-16(15)21-22-17/h4-11H,2-3,12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of butyl 4-(1H-indazole-3-carbonylamino)benzoate?
butyl 4-(1H-indazole-3-carbonylamino)benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(1H-indazole-3-carbonylamino)benzoate is sourced from PubChem (CID 16866357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).