(1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C26H26F2N4O3 — CID 134212655

IUPAC(1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCc1ccc(OC(C)F)c([C@H]2CCn3c(=O)c4cc(F)c(-c5cnc(C(C)(C)O)nc5)cc4n32)c1
InChIInChI=1S/C26H26F2N4O3/c1-14-5-6-23(35-15(2)27)18(9-14)21-7-8-31-24(33)19-10-20(28)17(11-22(19)32(21)31)16-12-29-25(30-13-16)26(3,4)34/h5-6,9-13,15,21,34H,7-8H2,1-4H3/t15?,21-/m1/s1
InChIKeyHCUZCSQYISUYFL-MZVUKIKXSA-N
MW480.52 g/mol
LogP4.62
Rot. Bonds5

About (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

(1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 134212655) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID134212655
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCc1ccc(OC(C)F)c([C@H]2CCn3c(=O)c4cc(F)c(-c5cnc(C(C)(C)O)nc5)cc4n32)c1
InChIInChI=1S/C26H26F2N4O3/c1-14-5-6-23(35-15(2)27)18(9-14)21-7-8-31-24(33)19-10-20(28)17(11-22(19)32(21)31)16-12-29-25(30-13-16)26(3,4)34/h5-6,9-13,15,21,34H,7-8H2,1-4H3/t15?,21-/m1/s1
InChIKeyHCUZCSQYISUYFL-MZVUKIKXSA-N
XLogP4.62
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 134212655) is (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-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 (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is Cc1ccc(OC(C)F)c([C@H]2CCn3c(=O)c4cc(F)c(-c5cnc(C(C)(C)O)nc5)cc4n32)c1.
What is the InChIKey of (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is HCUZCSQYISUYFL-MZVUKIKXSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-14-5-6-23(35-15(2)27)18(9-14)21-7-8-31-24(33)19-10-20(28)17(11-22(19)32(21)31)16-12-29-25(30-13-16)26(3,4)34/h5-6,9-13,15,21,34H,7-8H2,1-4H3/t15?,21-/m1/s1.
What are the key properties of (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-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 480.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-fluoro-1-[2-(1-fluoroethoxy)-5-methylphenyl]-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 134212655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).