1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid

C13H16N4O4S — CID 177323711

IUPAC1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)O)n1C
InChIInChI=1S/C13H16N4O4S/c1-8-12(5-11(13(18)19)16(8)2)22(20,21)17-4-3-10-9(7-17)6-14-15-10/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,18,19)
InChIKeyPBVOMRYLUZDAJC-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.50
Rot. Bonds3

About 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid

1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid (PubChem CID 177323711) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid
PubChem CID177323711
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)O)n1C
InChIInChI=1S/C13H16N4O4S/c1-8-12(5-11(13(18)19)16(8)2)22(20,21)17-4-3-10-9(7-17)6-14-15-10/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,18,19)
InChIKeyPBVOMRYLUZDAJC-UHFFFAOYSA-N
XLogP0.50
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid (CID 177323711) is 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid is Cc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)O)n1C.
What is the InChIKey of 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid?
The InChIKey is PBVOMRYLUZDAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-8-12(5-11(13(18)19)16(8)2)22(20,21)17-4-3-10-9(7-17)6-14-15-10/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,18,19).
What are the key properties of 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid?
1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 177323711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).