[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

C25H21FN4O3S — CID 118479229

IUPAC[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2-c2cccc(F)c2)C3)ccn1
InChIInChI=1S/C25H21FN4O3S/c1-16-10-20(8-9-27-16)30-14-18-13-29(15-24(18)28-30)25(31)23-12-21(34(2,32)33)6-7-22(23)17-4-3-5-19(26)11-17/h3-12,14H,13,15H2,1-2H3
InChIKeyIYIBGNHADBXKGT-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.94
Rot. Bonds4

About [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 118479229) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
PubChem CID118479229
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2-c2cccc(F)c2)C3)ccn1
InChIInChI=1S/C25H21FN4O3S/c1-16-10-20(8-9-27-16)30-14-18-13-29(15-24(18)28-30)25(31)23-12-21(34(2,32)33)6-7-22(23)17-4-3-5-19(26)11-17/h3-12,14H,13,15H2,1-2H3
InChIKeyIYIBGNHADBXKGT-UHFFFAOYSA-N
XLogP3.94
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The IUPAC name of [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 118479229) is [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.
What is the SMILES notation for [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The canonical SMILES for [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2-c2cccc(F)c2)C3)ccn1.
What is the InChIKey of [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The InChIKey is IYIBGNHADBXKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-16-10-20(8-9-27-16)30-14-18-13-29(15-24(18)28-30)25(31)23-12-21(34(2,32)33)6-7-22(23)17-4-3-5-19(26)11-17/h3-12,14H,13,15H2,1-2H3.
What are the key properties of [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 476.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 118479229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).