5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C19H23FN4O3 — CID 53034538

IUPAC5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOCCCNC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C19H23FN4O3/c1-27-10-3-7-21-18(25)16-12-17-19(26)23(8-4-9-24(17)22-16)13-14-5-2-6-15(20)11-14/h2,5-6,11-12H,3-4,7-10,13H2,1H3,(H,21,25)
InChIKeyPHHDZYJEDDBQPC-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.83
Rot. Bonds7

About 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53034538) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID53034538
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOCCCNC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C19H23FN4O3/c1-27-10-3-7-21-18(25)16-12-17-19(26)23(8-4-9-24(17)22-16)13-14-5-2-6-15(20)11-14/h2,5-6,11-12H,3-4,7-10,13H2,1H3,(H,21,25)
InChIKeyPHHDZYJEDDBQPC-UHFFFAOYSA-N
XLogP1.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53034538) is 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COCCCNC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is PHHDZYJEDDBQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-27-10-3-7-21-18(25)16-12-17-19(26)23(8-4-9-24(17)22-16)13-14-5-2-6-15(20)11-14/h2,5-6,11-12H,3-4,7-10,13H2,1H3,(H,21,25).
What are the key properties of 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53034538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).