2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate

C22H24FN3O4 — CID 68593250

IUPAC2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
SMILESCC(C)COC(=O)N1[C@H](c2ccccc2)[C@H]2COc3ccc(F)cc3C2N1C(N)=O
InChIInChI=1S/C22H24FN3O4/c1-13(2)11-30-22(28)26-19(14-6-4-3-5-7-14)17-12-29-18-9-8-15(23)10-16(18)20(17)25(26)21(24)27/h3-10,13,17,19-20H,11-12H2,1-2H3,(H2,24,27)/t17-,19-,20?/m1/s1
InChIKeyQDFUVBPBKKAYIX-RIBPFEIKSA-N
MW413.45 g/mol
LogP4.02
Rot. Bonds3

About 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate

2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate (PubChem CID 68593250) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
PubChem CID68593250
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
SMILESCC(C)COC(=O)N1[C@H](c2ccccc2)[C@H]2COc3ccc(F)cc3C2N1C(N)=O
InChIInChI=1S/C22H24FN3O4/c1-13(2)11-30-22(28)26-19(14-6-4-3-5-7-14)17-12-29-18-9-8-15(23)10-16(18)20(17)25(26)21(24)27/h3-10,13,17,19-20H,11-12H2,1-2H3,(H2,24,27)/t17-,19-,20?/m1/s1
InChIKeyQDFUVBPBKKAYIX-RIBPFEIKSA-N
XLogP4.02
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The IUPAC name of 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate (CID 68593250) is 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The canonical SMILES for 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate is CC(C)COC(=O)N1[C@H](c2ccccc2)[C@H]2COc3ccc(F)cc3C2N1C(N)=O.
What is the InChIKey of 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The InChIKey is QDFUVBPBKKAYIX-RIBPFEIKSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-13(2)11-30-22(28)26-19(14-6-4-3-5-7-14)17-12-29-18-9-8-15(23)10-16(18)20(17)25(26)21(24)27/h3-10,13,17,19-20H,11-12H2,1-2H3,(H2,24,27)/t17-,19-,20?/m1/s1.
What are the key properties of 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate is sourced from PubChem (CID 68593250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).