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

C20H19FN4O2S — CID 50797927

IUPAC5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1cccs1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H19FN4O2S/c21-15-6-4-14(5-7-15)13-24-8-2-9-25-18(20(24)27)11-17(23-25)19(26)22-12-16-3-1-10-28-16/h1,3-7,10-11H,2,8-9,12-13H2,(H,22,26)
InChIKeyJIBGDPZPZGRGLJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.06
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50797927) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50797927
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1cccs1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H19FN4O2S/c21-15-6-4-14(5-7-15)13-24-8-2-9-25-18(20(24)27)11-17(23-25)19(26)22-12-16-3-1-10-28-16/h1,3-7,10-11H,2,8-9,12-13H2,(H,22,26)
InChIKeyJIBGDPZPZGRGLJ-UHFFFAOYSA-N
XLogP3.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50797927) is 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCc1cccs1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is JIBGDPZPZGRGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-15-6-4-14(5-7-15)13-24-8-2-9-25-18(20(24)27)11-17(23-25)19(26)22-12-16-3-1-10-28-16/h1,3-7,10-11H,2,8-9,12-13H2,(H,22,26).
What are the key properties of 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50797927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).