4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile

C25H18FN5O — CID 118479199

IUPAC4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
SMILESCc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2-c2cccc(F)c2)C3)ccn1
InChIInChI=1S/C25H18FN5O/c1-16-9-21(7-8-28-16)31-14-19-13-30(15-24(19)29-31)25(32)23-10-17(12-27)5-6-22(23)18-3-2-4-20(26)11-18/h2-11,14H,13,15H2,1H3
InChIKeyYIXNGZTVLPLRHN-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.41
Rot. Bonds3

About 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile

4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile (PubChem CID 118479199) has the molecular formula C25H18FN5O and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
PubChem CID118479199
Molecular FormulaC25H18FN5O
Molecular Weight423.45 g/mol
Exact Mass423.15
IUPAC Name4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
SMILESCc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2-c2cccc(F)c2)C3)ccn1
InChIInChI=1S/C25H18FN5O/c1-16-9-21(7-8-28-16)31-14-19-13-30(15-24(19)29-31)25(32)23-10-17(12-27)5-6-22(23)18-3-2-4-20(26)11-18/h2-11,14H,13,15H2,1H3
InChIKeyYIXNGZTVLPLRHN-UHFFFAOYSA-N
XLogP4.41
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile?
The IUPAC name of 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile (CID 118479199) is 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile is Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2-c2cccc(F)c2)C3)ccn1.
What is the InChIKey of 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile?
The InChIKey is YIXNGZTVLPLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O/c1-16-9-21(7-8-28-16)31-14-19-13-30(15-24(19)29-31)25(32)23-10-17(12-27)5-6-22(23)18-3-2-4-20(26)11-18/h2-11,14H,13,15H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile?
4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile has a molecular weight of 423.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 118479199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).