methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C16H16N4O6S — CID 50985101

IUPACmethyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(S(=O)(=O)c1ccc(-c3ccno3)o1)C2
InChIInChI=1S/C16H16N4O6S/c1-24-16(21)12-9-11-10-19(7-2-8-20(11)18-12)27(22,23)15-4-3-13(25-15)14-5-6-17-26-14/h3-6,9H,2,7-8,10H2,1H3
InChIKeyRSSVUZPNNIYWEG-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.51
Rot. Bonds4

About methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50985101) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50985101
Molecular FormulaC16H16N4O6S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Namemethyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(S(=O)(=O)c1ccc(-c3ccno3)o1)C2
InChIInChI=1S/C16H16N4O6S/c1-24-16(21)12-9-11-10-19(7-2-8-20(11)18-12)27(22,23)15-4-3-13(25-15)14-5-6-17-26-14/h3-6,9H,2,7-8,10H2,1H3
InChIKeyRSSVUZPNNIYWEG-UHFFFAOYSA-N
XLogP1.51
TPSA120.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50985101) is methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(S(=O)(=O)c1ccc(-c3ccno3)o1)C2.
What is the InChIKey of methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is RSSVUZPNNIYWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S/c1-24-16(21)12-9-11-10-19(7-2-8-20(11)18-12)27(22,23)15-4-3-13(25-15)14-5-6-17-26-14/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50985101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).