(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C21H24F3N3O4S — CID 118479359

IUPAC(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIInChI=1S/C21H24F3N3O4S/c1-13(21(22,23)24)31-19-8-7-16(32(2,29)30)9-17(19)20(28)26-10-14-11-27(25-18(14)12-26)15-5-3-4-6-15/h7-9,11,13,15H,3-6,10,12H2,1-2H3/t13-/m0/s1
InChIKeyGNQUTXLBMXEVLW-ZDUSSCGKSA-N
MW471.50 g/mol
LogP3.89
Rot. Bonds5

About (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 118479359) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID118479359
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIInChI=1S/C21H24F3N3O4S/c1-13(21(22,23)24)31-19-8-7-16(32(2,29)30)9-17(19)20(28)26-10-14-11-27(25-18(14)12-26)15-5-3-4-6-15/h7-9,11,13,15H,3-6,10,12H2,1-2H3/t13-/m0/s1
InChIKeyGNQUTXLBMXEVLW-ZDUSSCGKSA-N
XLogP3.89
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-isobutoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11597407
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11691531
(2-(benzyloxy)-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53319906
(5-(methylsulfonyl)-2-(3,3,3-trifluoropropoxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323870
(2-isopropoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323918
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118478927
[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118478972
[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118478994
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
CID 118478999
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 118479000
[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118479038
(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118479053

Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 118479359) is (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F.
What is the InChIKey of (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is GNQUTXLBMXEVLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-13(21(22,23)24)31-19-8-7-16(32(2,29)30)9-17(19)20(28)26-10-14-11-27(25-18(14)12-26)15-5-3-4-6-15/h7-9,11,13,15H,3-6,10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 471.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 118479359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).