3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C16H25N3O4S — CID 95874695

IUPAC3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(CC[C@@H]1CCS(=O)(=O)C1)C2
InChIInChI=1S/C16H25N3O4S/c20-16(21)3-2-14-10-15-11-18(6-1-7-19(15)17-14)8-4-13-5-9-24(22,23)12-13/h10,13H,1-9,11-12H2,(H,20,21)/t13-/m1/s1
InChIKeyPTYBFHDTHFOMQG-CYBMUJFWSA-N
MW355.46 g/mol
LogP0.93
Rot. Bonds6

About 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 95874695) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID95874695
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(CC[C@@H]1CCS(=O)(=O)C1)C2
InChIInChI=1S/C16H25N3O4S/c20-16(21)3-2-14-10-15-11-18(6-1-7-19(15)17-14)8-4-13-5-9-24(22,23)12-13/h10,13H,1-9,11-12H2,(H,20,21)/t13-/m1/s1
InChIKeyPTYBFHDTHFOMQG-CYBMUJFWSA-N
XLogP0.93
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 95874695) is 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(CC[C@@H]1CCS(=O)(=O)C1)C2.
What is the InChIKey of 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is PTYBFHDTHFOMQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O4S/c20-16(21)3-2-14-10-15-11-18(6-1-7-19(15)17-14)8-4-13-5-9-24(22,23)12-13/h10,13H,1-9,11-12H2,(H,20,21)/t13-/m1/s1.
What are the key properties of 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 355.46 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 95874695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).