[1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone

C19H21F3N4O3S — CID 53066732

IUPAC[1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1ccccc1C(F)(F)F)C2
InChIInChI=1S/C19H21F3N4O3S/c1-24-15-8-11-26(12-13(15)17(23-24)18(27)25-9-4-5-10-25)30(28,29)16-7-3-2-6-14(16)19(20,21)22/h2-3,6-7H,4-5,8-12H2,1H3
InChIKeyANXYLVUBJAXPTA-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.42
Rot. Bonds3

About [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone

[1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53066732) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID53066732
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name[1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1ccccc1C(F)(F)F)C2
InChIInChI=1S/C19H21F3N4O3S/c1-24-15-8-11-26(12-13(15)17(23-24)18(27)25-9-4-5-10-25)30(28,29)16-7-3-2-6-14(16)19(20,21)22/h2-3,6-7H,4-5,8-12H2,1H3
InChIKeyANXYLVUBJAXPTA-UHFFFAOYSA-N
XLogP2.42
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone (CID 53066732) is [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone is Cn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1ccccc1C(F)(F)F)C2.
What is the InChIKey of [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ANXYLVUBJAXPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-24-15-8-11-26(12-13(15)17(23-24)18(27)25-9-4-5-10-25)30(28,29)16-7-3-2-6-14(16)19(20,21)22/h2-3,6-7H,4-5,8-12H2,1H3.
What are the key properties of [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 442.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53066732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).