ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C15H25N5O3 — CID 50985257

IUPACethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCCOC(=O)N1CCCn2nc(C(=O)NCCN(C)C)cc2C1
InChIInChI=1S/C15H25N5O3/c1-4-23-15(22)19-7-5-8-20-12(11-19)10-13(17-20)14(21)16-6-9-18(2)3/h10H,4-9,11H2,1-3H3,(H,16,21)
InChIKeyMLGYUKNFFXHCJL-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.54
Rot. Bonds5

About ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 50985257) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID50985257
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Nameethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCCOC(=O)N1CCCn2nc(C(=O)NCCN(C)C)cc2C1
InChIInChI=1S/C15H25N5O3/c1-4-23-15(22)19-7-5-8-20-12(11-19)10-13(17-20)14(21)16-6-9-18(2)3/h10H,4-9,11H2,1-3H3,(H,16,21)
InChIKeyMLGYUKNFFXHCJL-UHFFFAOYSA-N
XLogP0.54
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 50985257) is ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CCOC(=O)N1CCCn2nc(C(=O)NCCN(C)C)cc2C1.
What is the InChIKey of ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is MLGYUKNFFXHCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-4-23-15(22)19-7-5-8-20-12(11-19)10-13(17-20)14(21)16-6-9-18(2)3/h10H,4-9,11H2,1-3H3,(H,16,21).
What are the key properties of ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 50985257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).