propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C18H22N4O3 — CID 50959545

IUPACpropyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCCCOC(=O)N1CCCn2nc(C(=O)Nc3ccccc3)cc2C1
InChIInChI=1S/C18H22N4O3/c1-2-11-25-18(24)21-9-6-10-22-15(13-21)12-16(20-22)17(23)19-14-7-4-3-5-8-14/h3-5,7-8,12H,2,6,9-11,13H2,1H3,(H,19,23)
InChIKeyKOPBPFFYMUTKKL-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.89
Rot. Bonds4

About propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 50959545) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Namepropyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID50959545
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namepropyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCCCOC(=O)N1CCCn2nc(C(=O)Nc3ccccc3)cc2C1
InChIInChI=1S/C18H22N4O3/c1-2-11-25-18(24)21-9-6-10-22-15(13-21)12-16(20-22)17(23)19-14-7-4-3-5-8-14/h3-5,7-8,12H,2,6,9-11,13H2,1H3,(H,19,23)
InChIKeyKOPBPFFYMUTKKL-UHFFFAOYSA-N
XLogP2.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 50959545) is propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CCCOC(=O)N1CCCn2nc(C(=O)Nc3ccccc3)cc2C1.
What is the InChIKey of propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is KOPBPFFYMUTKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-11-25-18(24)21-9-6-10-22-15(13-21)12-16(20-22)17(23)19-14-7-4-3-5-8-14/h3-5,7-8,12H,2,6,9-11,13H2,1H3,(H,19,23).
What are the key properties of propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(phenylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 50959545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).