1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one

C18H22FN3O — CID 53186314

IUPAC1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H22FN3O/c1-2-3-5-18(23)21-10-4-11-22-16(13-21)12-17(20-22)14-6-8-15(19)9-7-14/h6-9,12H,2-5,10-11,13H2,1H3
InChIKeyULYVWGOPCMQMMK-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.61
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one

1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one (PubChem CID 53186314) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one
PubChem CID53186314
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H22FN3O/c1-2-3-5-18(23)21-10-4-11-22-16(13-21)12-17(20-22)14-6-8-15(19)9-7-14/h6-9,12H,2-5,10-11,13H2,1H3
InChIKeyULYVWGOPCMQMMK-UHFFFAOYSA-N
XLogP3.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one with MolForge

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Related Compounds

(R)-2-((S)-4-(3,5-difluoro-4-methylphenethyl)-1-ethyl-3-methyl-7,8-dihydropyrazolo[4,3-c]azepin-5(1H,4H,6H)-yl)-N-methyl-2-phenylacetamide
CID 24748750
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]acetamide
CID 168281025
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 807838
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-fluoro-4-methylphenyl)butanamide
CID 16026623
2-ethyl-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,5-dimethylpyrazole-3-carboxamide
CID 24791660
1-(4-fluorophenyl)-4-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}piperazine
CID 24794101
N-ethyl-3-methyl-1-[(1-methyl-5-phenylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 49790165
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-phenylpropanamide
CID 5459528
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24791193
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 24791288
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 36145980
1-[2-(4-Fluorophenyl)pyrrolidinyl]-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]et han-1-one
CID 45924753

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one (CID 53186314) is 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one is CCCCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one?
The InChIKey is ULYVWGOPCMQMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-2-3-5-18(23)21-10-4-11-22-16(13-21)12-17(20-22)14-6-8-15(19)9-7-14/h6-9,12H,2-5,10-11,13H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one?
1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one has a molecular weight of 315.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pentan-1-one is sourced from PubChem (CID 53186314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).