2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

C22H16ClF4N3O4 — CID 118469447

IUPAC2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCC(Oc1ccc(C(=O)O)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F
InChIInChI=1S/C22H16ClF4N3O4/c1-11(22(25,26)27)34-17-7-6-15(21(32)33)19(23)18(17)20(31)29-8-12-9-30(28-16(12)10-29)14-4-2-13(24)3-5-14/h2-7,9,11H,8,10H2,1H3,(H,32,33)
InChIKeyDPUNJMULJGYFFP-UHFFFAOYSA-N
MW497.83 g/mol
LogP4.85
Rot. Bonds5

About 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (PubChem CID 118469447) has the molecular formula C22H16ClF4N3O4 and a molecular weight of 497.83 g/mol. Its IUPAC name is 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
PubChem CID118469447
Molecular FormulaC22H16ClF4N3O4
Molecular Weight497.83 g/mol
Exact Mass497.08
IUPAC Name2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCC(Oc1ccc(C(=O)O)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F
InChIInChI=1S/C22H16ClF4N3O4/c1-11(22(25,26)27)34-17-7-6-15(21(32)33)19(23)18(17)20(31)29-8-12-9-30(28-16(12)10-29)14-4-2-13(24)3-5-14/h2-7,9,11H,8,10H2,1H3,(H,32,33)
InChIKeyDPUNJMULJGYFFP-UHFFFAOYSA-N
XLogP4.85
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.83
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid with MolForge

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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-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The IUPAC name of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (CID 118469447) is 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.
What is the SMILES notation for 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The canonical SMILES for 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is CC(Oc1ccc(C(=O)O)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F.
What is the InChIKey of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The InChIKey is DPUNJMULJGYFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O4/c1-11(22(25,26)27)34-17-7-6-15(21(32)33)19(23)18(17)20(31)29-8-12-9-30(28-16(12)10-29)14-4-2-13(24)3-5-14/h2-7,9,11H,8,10H2,1H3,(H,32,33).
What are the key properties of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid has a molecular weight of 497.83 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 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-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is sourced from PubChem (CID 118469447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).