5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide

C20H24N4O4 — CID 95128350

IUPAC5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCC(=O)N1CCn2nc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)cc2C1
InChIInChI=1S/C20H24N4O4/c1-13(15-4-5-18-19(10-15)28-9-3-8-27-18)21-20(26)17-11-16-12-23(14(2)25)6-7-24(16)22-17/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,21,26)/t13-/m0/s1
InChIKeyXOJYJOJZGHHGMY-ZDUSSCGKSA-N
MW384.44 g/mol
LogP1.90
Rot. Bonds3

About 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide

5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 95128350) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID95128350
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCC(=O)N1CCn2nc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)cc2C1
InChIInChI=1S/C20H24N4O4/c1-13(15-4-5-18-19(10-15)28-9-3-8-27-18)21-20(26)17-11-16-12-23(14(2)25)6-7-24(16)22-17/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,21,26)/t13-/m0/s1
InChIKeyXOJYJOJZGHHGMY-ZDUSSCGKSA-N
XLogP1.90
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
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CID 94021113
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 95043842
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 118779876
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 51956096
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55579509
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 134025205
(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495072
(3R)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495070
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide (CID 95128350) is 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide is CC(=O)N1CCn2nc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)cc2C1.
What is the InChIKey of 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is XOJYJOJZGHHGMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13(15-4-5-18-19(10-15)28-9-3-8-27-18)21-20(26)17-11-16-12-23(14(2)25)6-7-24(16)22-17/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,21,26)/t13-/m0/s1.
What are the key properties of 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 95128350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).