4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide

C20H17F3N4O3S — CID 177050976

IUPAC4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)cc1
InChIInChI=1S/C20H17F3N4O3S/c1-31(29,30)14-4-2-12(3-5-14)19(28)25-16-6-7-17-15(16)11-27(26-17)13-8-9-24-18(10-13)20(21,22)23/h2-5,8-11,16H,6-7H2,1H3,(H,25,28)
InChIKeyZCOIOPRPXPOVHC-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.11
Rot. Bonds4

About 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide

4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide (PubChem CID 177050976) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
PubChem CID177050976
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)cc1
InChIInChI=1S/C20H17F3N4O3S/c1-31(29,30)14-4-2-12(3-5-14)19(28)25-16-6-7-17-15(16)11-27(26-17)13-8-9-24-18(10-13)20(21,22)23/h2-5,8-11,16H,6-7H2,1H3,(H,25,28)
InChIKeyZCOIOPRPXPOVHC-UHFFFAOYSA-N
XLogP3.11
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The IUPAC name of 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide (CID 177050976) is 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide is CS(=O)(=O)c1ccc(C(=O)NC2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The InChIKey is ZCOIOPRPXPOVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-31(29,30)14-4-2-12(3-5-14)19(28)25-16-6-7-17-15(16)11-27(26-17)13-8-9-24-18(10-13)20(21,22)23/h2-5,8-11,16H,6-7H2,1H3,(H,25,28).
What are the key properties of 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide has a molecular weight of 450.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).