ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate

C19H23N3O3 — CID 20892436

IUPACethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCCC3)c1
InChIInChI=1S/C19H23N3O3/c1-2-25-19(24)14-8-6-9-16(11-14)20-18(23)13-22-12-15-7-4-3-5-10-17(15)21-22/h6,8-9,11-12H,2-5,7,10,13H2,1H3,(H,20,23)
InChIKeyLFIPETOHZRMYJX-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.97
Rot. Bonds5

About ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate

ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate (PubChem CID 20892436) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate
PubChem CID20892436
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nameethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCCC3)c1
InChIInChI=1S/C19H23N3O3/c1-2-25-19(24)14-8-6-9-16(11-14)20-18(23)13-22-12-15-7-4-3-5-10-17(15)21-22/h6,8-9,11-12H,2-5,7,10,13H2,1H3,(H,20,23)
InChIKeyLFIPETOHZRMYJX-UHFFFAOYSA-N
XLogP2.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(2-bromophenyl)-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
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ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate (CID 20892436) is ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCCC3)c1.
What is the InChIKey of ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate?
The InChIKey is LFIPETOHZRMYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-25-19(24)14-8-6-9-16(11-14)20-18(23)13-22-12-15-7-4-3-5-10-17(15)21-22/h6,8-9,11-12H,2-5,7,10,13H2,1H3,(H,20,23).
What are the key properties of ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 20892436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).