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

C21H13ClF4N4O2 — CID 123463572

IUPAC2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)F)c(C(=O)N2Cc3cn(-c4ccc(F)cc4)nc3C2)c1Cl
InChIInChI=1S/C21H13ClF4N4O2/c22-19-12(7-27)1-6-17(32-11-21(24,25)26)18(19)20(31)29-8-13-9-30(28-16(13)10-29)15-4-2-14(23)3-5-15/h1-6,9H,8,10-11H2
InChIKeyXGYPAFPONLNWID-UHFFFAOYSA-N
MW464.81 g/mol
LogP4.63
Rot. Bonds4

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

2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 123463572) has the molecular formula C21H13ClF4N4O2 and a molecular weight of 464.81 g/mol. Its IUPAC name is 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID123463572
Molecular FormulaC21H13ClF4N4O2
Molecular Weight464.81 g/mol
Exact Mass464.07
IUPAC Name2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)F)c(C(=O)N2Cc3cn(-c4ccc(F)cc4)nc3C2)c1Cl
InChIInChI=1S/C21H13ClF4N4O2/c22-19-12(7-27)1-6-17(32-11-21(24,25)26)18(19)20(31)29-8-13-9-30(28-16(13)10-29)15-4-2-14(23)3-5-15/h1-6,9H,8,10-11H2
InChIKeyXGYPAFPONLNWID-UHFFFAOYSA-N
XLogP4.63
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.81
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile (CID 123463572) is 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1ccc(OCC(F)(F)F)c(C(=O)N2Cc3cn(-c4ccc(F)cc4)nc3C2)c1Cl.
What is the InChIKey of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is XGYPAFPONLNWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N4O2/c22-19-12(7-27)1-6-17(32-11-21(24,25)26)18(19)20(31)29-8-13-9-30(28-16(13)10-29)15-4-2-14(23)3-5-15/h1-6,9H,8,10-11H2.
What are the key properties of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile?
2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 464.81 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 123463572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).