3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one

C21H20F2N4O2 — CID 4175024

IUPAC3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one
SMILESCc1nn(-c2ccc(F)cc2F)c(N)c1C1(O)C(=O)Nc2ccc(C(C)C)cc21
InChIInChI=1S/C21H20F2N4O2/c1-10(2)12-4-6-16-14(8-12)21(29,20(28)25-16)18-11(3)26-27(19(18)24)17-7-5-13(22)9-15(17)23/h4-10,29H,24H2,1-3H3,(H,25,28)
InChIKeyVJJIUVDBVFYSTK-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.35
Rot. Bonds3

About 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one

3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one (PubChem CID 4175024) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one
PubChem CID4175024
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one
SMILESCc1nn(-c2ccc(F)cc2F)c(N)c1C1(O)C(=O)Nc2ccc(C(C)C)cc21
InChIInChI=1S/C21H20F2N4O2/c1-10(2)12-4-6-16-14(8-12)21(29,20(28)25-16)18-11(3)26-27(19(18)24)17-7-5-13(22)9-15(17)23/h4-10,29H,24H2,1-3H3,(H,25,28)
InChIKeyVJJIUVDBVFYSTK-UHFFFAOYSA-N
XLogP3.35
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one?
The IUPAC name of 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one (CID 4175024) is 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one.
What is the SMILES notation for 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one?
The canonical SMILES for 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one is Cc1nn(-c2ccc(F)cc2F)c(N)c1C1(O)C(=O)Nc2ccc(C(C)C)cc21.
What is the InChIKey of 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one?
The InChIKey is VJJIUVDBVFYSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-10(2)12-4-6-16-14(8-12)21(29,20(28)25-16)18-11(3)26-27(19(18)24)17-7-5-13(22)9-15(17)23/h4-10,29H,24H2,1-3H3,(H,25,28).
What are the key properties of 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one?
3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one has a molecular weight of 398.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one is sourced from PubChem (CID 4175024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).