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

C16H19F3N4O4S — CID 177323575

IUPACethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3[nH]ncc3C2)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H19F3N4O4S/c1-3-27-15(24)13-6-14(10(2)23(13)9-16(17,18)19)28(25,26)22-5-4-12-11(8-22)7-20-21-12/h6-7H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeyMQUUQFKQPBVCPZ-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.01
Rot. Bonds5

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

ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate (PubChem CID 177323575) has the molecular formula C16H19F3N4O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
PubChem CID177323575
Molecular FormulaC16H19F3N4O4S
Molecular Weight420.41 g/mol
Exact Mass420.11
IUPAC Nameethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3[nH]ncc3C2)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H19F3N4O4S/c1-3-27-15(24)13-6-14(10(2)23(13)9-16(17,18)19)28(25,26)22-5-4-12-11(8-22)7-20-21-12/h6-7H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeyMQUUQFKQPBVCPZ-UHFFFAOYSA-N
XLogP2.01
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate (CID 177323575) is ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCc3[nH]ncc3C2)c(C)n1CC(F)(F)F.
What is the InChIKey of ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The InChIKey is MQUUQFKQPBVCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O4S/c1-3-27-15(24)13-6-14(10(2)23(13)9-16(17,18)19)28(25,26)22-5-4-12-11(8-22)7-20-21-12/h6-7H,3-5,8-9H2,1-2H3,(H,20,21).
What are the key properties of ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate has a molecular weight of 420.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 177323575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).