(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen

C19H23F3N4O3S — CID 159508512

IUPAC(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen
SMILESCS(=O)(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.[H][H]
InChIInChI=1S/C19H21F3N4O3S.H2/c1-30(28,29)26-10-14-16(11-26)23-24-17(14)18(27)25-8-6-12(7-9-25)13-4-2-3-5-15(13)19(20,21)22;/h2-5,12H,6-11H2,1H3,(H,23,24);1H
InChIKeyMAHNAWDIAJVYKE-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.97
Rot. Bonds3

About (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen

(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen (PubChem CID 159508512) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen
PubChem CID159508512
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen
SMILESCS(=O)(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.[H][H]
InChIInChI=1S/C19H21F3N4O3S.H2/c1-30(28,29)26-10-14-16(11-26)23-24-17(14)18(27)25-8-6-12(7-9-25)13-4-2-3-5-15(13)19(20,21)22;/h2-5,12H,6-11H2,1H3,(H,23,24);1H
InChIKeyMAHNAWDIAJVYKE-UHFFFAOYSA-N
XLogP2.97
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268144
(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86270150
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 86268340
N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
CID 137456594
(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159729524
(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123931916
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 86304123
(1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268147
5-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-6-one
CID 142498956
(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613793
[6-(methoxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268953
2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one
CID 138678097

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen?
The IUPAC name of (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen (CID 159508512) is (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen.
What is the SMILES notation for (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen?
The canonical SMILES for (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen is CS(=O)(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.[H][H].
What is the InChIKey of (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen?
The InChIKey is MAHNAWDIAJVYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S.H2/c1-30(28,29)26-10-14-16(11-26)23-24-17(14)18(27)25-8-6-12(7-9-25)13-4-2-3-5-15(13)19(20,21)22;/h2-5,12H,6-11H2,1H3,(H,23,24);1H.
What are the key properties of (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen?
(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen has a molecular weight of 444.48 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 159508512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).