N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide

C17H23FN4O2S — CID 70758549

IUPACN-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCc1cc(F)cc(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1
InChIInChI=1S/C17H23FN4O2S/c1-13-6-14(8-15(18)7-13)11-21-4-3-5-22-17(12-21)9-16(20-22)10-19-25(2,23)24/h6-9,19H,3-5,10-12H2,1-2H3
InChIKeyYIPUWVDEUQGZSZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.79
Rot. Bonds5

About N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide

N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (PubChem CID 70758549) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
PubChem CID70758549
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC NameN-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCc1cc(F)cc(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1
InChIInChI=1S/C17H23FN4O2S/c1-13-6-14(8-15(18)7-13)11-21-4-3-5-22-17(12-21)9-16(20-22)10-19-25(2,23)24/h6-9,19H,3-5,10-12H2,1-2H3
InChIKeyYIPUWVDEUQGZSZ-UHFFFAOYSA-N
XLogP1.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (CID 70758549) is N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is Cc1cc(F)cc(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1.
What is the InChIKey of N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The InChIKey is YIPUWVDEUQGZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c1-13-6-14(8-15(18)7-13)11-21-4-3-5-22-17(12-21)9-16(20-22)10-19-25(2,23)24/h6-9,19H,3-5,10-12H2,1-2H3.
What are the key properties of N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide has a molecular weight of 366.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70758549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).