[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

C22H22FN3O4S — CID 118479000

IUPAC[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIInChI=1S/C22H22FN3O4S/c1-14(2)30-21-9-8-16(31(3,28)29)10-17(21)22(27)25-11-15-12-26(24-19(15)13-25)20-7-5-4-6-18(20)23/h4-10,12,14H,11,13H2,1-3H3
InChIKeyZHRPTNIIEOQLIM-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.36
Rot. Bonds5

About [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 118479000) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
PubChem CID118479000
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIInChI=1S/C22H22FN3O4S/c1-14(2)30-21-9-8-16(31(3,28)29)10-17(21)22(27)25-11-15-12-26(24-19(15)13-25)20-7-5-4-6-18(20)23/h4-10,12,14H,11,13H2,1-3H3
InChIKeyZHRPTNIIEOQLIM-UHFFFAOYSA-N
XLogP3.36
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-(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
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479123
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479231
[2-(Cyclopropylmethoxy)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479241

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (CID 118479000) is [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1.
What is the InChIKey of [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is ZHRPTNIIEOQLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-14(2)30-21-9-8-16(31(3,28)29)10-17(21)22(27)25-11-15-12-26(24-19(15)13-25)20-7-5-4-6-18(20)23/h4-10,12,14H,11,13H2,1-3H3.
What are the key properties of [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 443.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 118479000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).