(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C24H22F2N4O3 — CID 122617046

IUPAC(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCC(C)(O)c1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C24H22F2N4O3/c1-24(2,32)22-27-12-15(13-28-22)14-7-8-17-19(11-14)30-18(9-10-29(30)21(17)31)16-5-3-4-6-20(16)33-23(25)26/h3-8,11-13,18,23,32H,9-10H2,1-2H3/t18-/m0/s1
InChIKeySWNNBUICZMYSBJ-SFHVURJKSA-N
MW452.46 g/mol
LogP4.08
Rot. Bonds5

About (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617046) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617046
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCC(C)(O)c1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C24H22F2N4O3/c1-24(2,32)22-27-12-15(13-28-22)14-7-8-17-19(11-14)30-18(9-10-29(30)21(17)31)16-5-3-4-6-20(16)33-23(25)26/h3-8,11-13,18,23,32H,9-10H2,1-2H3/t18-/m0/s1
InChIKeySWNNBUICZMYSBJ-SFHVURJKSA-N
XLogP4.08
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617046) is (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is CC(C)(O)c1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1.
What is the InChIKey of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is SWNNBUICZMYSBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-24(2,32)22-27-12-15(13-28-22)14-7-8-17-19(11-14)30-18(9-10-29(30)21(17)31)16-5-3-4-6-20(16)33-23(25)26/h3-8,11-13,18,23,32H,9-10H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 452.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).