5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid

C16H18N4O6S — CID 121496401

IUPAC5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid
SMILESCC(=O)NCc1cc2n(n1)CCN(S(=O)(=O)c1ccc(O)c(C(=O)O)c1)C2
InChIInChI=1S/C16H18N4O6S/c1-10(21)17-8-11-6-12-9-19(4-5-20(12)18-11)27(25,26)13-2-3-15(22)14(7-13)16(23)24/h2-3,6-7,22H,4-5,8-9H2,1H3,(H,17,21)(H,23,24)
InChIKeyDOTQLBRNTXJVQU-UHFFFAOYSA-N
MW394.41 g/mol
LogP0.13
Rot. Bonds5

About 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid

5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid (PubChem CID 121496401) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid
PubChem CID121496401
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid
SMILESCC(=O)NCc1cc2n(n1)CCN(S(=O)(=O)c1ccc(O)c(C(=O)O)c1)C2
InChIInChI=1S/C16H18N4O6S/c1-10(21)17-8-11-6-12-9-19(4-5-20(12)18-11)27(25,26)13-2-3-15(22)14(7-13)16(23)24/h2-3,6-7,22H,4-5,8-9H2,1H3,(H,17,21)(H,23,24)
InChIKeyDOTQLBRNTXJVQU-UHFFFAOYSA-N
XLogP0.13
TPSA141.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid (CID 121496401) is 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid is CC(=O)NCc1cc2n(n1)CCN(S(=O)(=O)c1ccc(O)c(C(=O)O)c1)C2.
What is the InChIKey of 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid?
The InChIKey is DOTQLBRNTXJVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-10(21)17-8-11-6-12-9-19(4-5-20(12)18-11)27(25,26)13-2-3-15(22)14(7-13)16(23)24/h2-3,6-7,22H,4-5,8-9H2,1H3,(H,17,21)(H,23,24).
What are the key properties of 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid?
5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid has a molecular weight of 394.41 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(acetamidomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]sulfonyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 121496401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).