5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid

C18H24N4O6S — CID 177323633

IUPAC5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc(S(=O)(=O)N2CCc3c(cnn3C3CCCCO3)C2)c1CO
InChIInChI=1S/C18H24N4O6S/c1-20-14(18(24)25)8-16(15(20)11-23)29(26,27)21-6-5-13-12(10-21)9-19-22(13)17-4-2-3-7-28-17/h8-9,17,23H,2-7,10-11H2,1H3,(H,24,25)
InChIKeySUZISXGNBCFBMM-UHFFFAOYSA-N
MW424.48 g/mol
LogP0.86
Rot. Bonds5

About 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid

5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid (PubChem CID 177323633) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid
PubChem CID177323633
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc(S(=O)(=O)N2CCc3c(cnn3C3CCCCO3)C2)c1CO
InChIInChI=1S/C18H24N4O6S/c1-20-14(18(24)25)8-16(15(20)11-23)29(26,27)21-6-5-13-12(10-21)9-19-22(13)17-4-2-3-7-28-17/h8-9,17,23H,2-7,10-11H2,1H3,(H,24,25)
InChIKeySUZISXGNBCFBMM-UHFFFAOYSA-N
XLogP0.86
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid (CID 177323633) is 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid is Cn1c(C(=O)O)cc(S(=O)(=O)N2CCc3c(cnn3C3CCCCO3)C2)c1CO.
What is the InChIKey of 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid?
The InChIKey is SUZISXGNBCFBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-20-14(18(24)25)8-16(15(20)11-23)29(26,27)21-6-5-13-12(10-21)9-19-22(13)17-4-2-3-7-28-17/h8-9,17,23H,2-7,10-11H2,1H3,(H,24,25).
What are the key properties of 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid?
5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-methyl-4-[[1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]sulfonyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 177323633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).