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

C21H21FN4O2S — CID 50797940

IUPAC5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCCc1cccs1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H21FN4O2S/c22-16-6-4-15(5-7-16)14-25-10-2-11-26-19(21(25)28)13-18(24-26)20(27)23-9-8-17-3-1-12-29-17/h1,3-7,12-13H,2,8-11,14H2,(H,23,27)
InChIKeyCKGASDMMNOIFCY-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.10
Rot. Bonds6

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

5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50797940) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50797940
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCCc1cccs1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H21FN4O2S/c22-16-6-4-15(5-7-16)14-25-10-2-11-26-19(21(25)28)13-18(24-26)20(27)23-9-8-17-3-1-12-29-17/h1,3-7,12-13H,2,8-11,14H2,(H,23,27)
InChIKeyCKGASDMMNOIFCY-UHFFFAOYSA-N
XLogP3.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50797940) is 5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-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-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCCc1cccs1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is CKGASDMMNOIFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-16-6-4-15(5-7-16)14-25-10-2-11-26-19(21(25)28)13-18(24-26)20(27)23-9-8-17-3-1-12-29-17/h1,3-7,12-13H,2,8-11,14H2,(H,23,27).
What are the key properties of 5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.10, 6 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-(2-thiophen-2-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50797940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).