N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide

C14H21FN4O3S — CID 131694942

IUPACN-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCn2nccc2CN1C(=O)C1CC(F)C1
InChIInChI=1S/C14H21FN4O3S/c1-23(21,22)17-8-12-3-5-19-13(2-4-16-19)9-18(12)14(20)10-6-11(15)7-10/h2,4,10-12,17H,3,5-9H2,1H3
InChIKeyHXLSNURFTIIYFT-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.28
Rot. Bonds4

About N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide

N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide (PubChem CID 131694942) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide
PubChem CID131694942
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC NameN-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCn2nccc2CN1C(=O)C1CC(F)C1
InChIInChI=1S/C14H21FN4O3S/c1-23(21,22)17-8-12-3-5-19-13(2-4-16-19)9-18(12)14(20)10-6-11(15)7-10/h2,4,10-12,17H,3,5-9H2,1H3
InChIKeyHXLSNURFTIIYFT-UHFFFAOYSA-N
XLogP0.28
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide
CID 131695319
N-[[5-(2-cyclopentylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide
CID 131694538
N-[[(7S)-5-(1-ethylpiperidine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 124831076
N-[[(7S)-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 124782387
N-[[1-(3-fluoropyridine-4-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 115645845
2-[methyl(methylsulfonyl)amino]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)acetamide
CID 119101484
N-[[(7R)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782709
1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone
CID 131696096
N-[[5-(6-methylpyridine-3-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 133142949
(2R)-2-(methanesulfonamidomethyl)-N-[(1R)-1-pyridin-4-ylethyl]piperidine-1-carboxamide
CID 95134126
2-[5-(3-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide
CID 131693779
N-[[(7S)-5-(2-cyclopentyloxyacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782882

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide (CID 131694942) is N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCn2nccc2CN1C(=O)C1CC(F)C1.
What is the InChIKey of N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide?
The InChIKey is HXLSNURFTIIYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-23(21,22)17-8-12-3-5-19-13(2-4-16-19)9-18(12)14(20)10-6-11(15)7-10/h2,4,10-12,17H,3,5-9H2,1H3.
What are the key properties of N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide?
N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide has a molecular weight of 344.41 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-fluorocyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 131694942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).