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

C14H15F3N4O4S — CID 177323378

IUPAC5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)O)n1CC(F)(F)F
InChIInChI=1S/C14H15F3N4O4S/c1-8-12(4-11(13(22)23)21(8)7-14(15,16)17)26(24,25)20-3-2-10-9(6-20)5-18-19-10/h4-5H,2-3,6-7H2,1H3,(H,18,19)(H,22,23)
InChIKeyMMARPCHIQSWKEJ-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.53
Rot. Bonds4

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

5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid (PubChem CID 177323378) has the molecular formula C14H15F3N4O4S and a molecular weight of 392.36 g/mol. Its IUPAC name is 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
PubChem CID177323378
Molecular FormulaC14H15F3N4O4S
Molecular Weight392.36 g/mol
Exact Mass392.08
IUPAC Name5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)O)n1CC(F)(F)F
InChIInChI=1S/C14H15F3N4O4S/c1-8-12(4-11(13(22)23)21(8)7-14(15,16)17)26(24,25)20-3-2-10-9(6-20)5-18-19-10/h4-5H,2-3,6-7H2,1H3,(H,18,19)(H,22,23)
InChIKeyMMARPCHIQSWKEJ-UHFFFAOYSA-N
XLogP1.53
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid (CID 177323378) is 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid is Cc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)O)n1CC(F)(F)F.
What is the InChIKey of 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The InChIKey is MMARPCHIQSWKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O4S/c1-8-12(4-11(13(22)23)21(8)7-14(15,16)17)26(24,25)20-3-2-10-9(6-20)5-18-19-10/h4-5H,2-3,6-7H2,1H3,(H,18,19)(H,22,23).
What are the key properties of 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid has a molecular weight of 392.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 177323378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).