[5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

C16H19N3O3S — CID 91790425

IUPAC[5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H19N3O3S/c20-13-15-11-16-12-18(8-4-9-19(16)17-15)23(21,22)10-7-14-5-2-1-3-6-14/h1-3,5-7,10-11,20H,4,8-9,12-13H2/b10-7+
InChIKeyNIVQHAJQFGVCED-JXMROGBWSA-N
MW333.41 g/mol
LogP1.58
Rot. Bonds4

About [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

[5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (PubChem CID 91790425) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.

Molecular Properties

Compound Name[5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
PubChem CID91790425
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H19N3O3S/c20-13-15-11-16-12-18(8-4-9-19(16)17-15)23(21,22)10-7-14-5-2-1-3-6-14/h1-3,5-7,10-11,20H,4,8-9,12-13H2/b10-7+
InChIKeyNIVQHAJQFGVCED-JXMROGBWSA-N
XLogP1.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol with MolForge

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Related Compounds

2-cyclopropyl-5-[(E)-2-phenylethenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 121020298
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
CID 91797814
[5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91790743
11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
CID 171130614
4-[(E)-2-phenylethenyl]sulfonylpiperazin-2-one
CID 2524566
(E)-1-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylprop-2-en-1-one
CID 99974056
1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
CID 74227072
[4-[(3-fluorophenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol
CID 25367608
2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid
CID 77049989
[5-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91793262
[5-(2-phenylsulfanylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 91761102

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The IUPAC name of [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (CID 91790425) is [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.
What is the SMILES notation for [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The canonical SMILES for [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is O=S(=O)(/C=C/c1ccccc1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The InChIKey is NIVQHAJQFGVCED-JXMROGBWSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-13-15-11-16-12-18(8-4-9-19(16)17-15)23(21,22)10-7-14-5-2-1-3-6-14/h1-3,5-7,10-11,20H,4,8-9,12-13H2/b10-7+.
What are the key properties of [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
[5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol has a molecular weight of 333.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is sourced from PubChem (CID 91790425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).