1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C26H25F2N5O3 — CID 122617104

IUPAC1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESO=c1c2ccc(-c3cnc(N4CCC(O)CC4)nc3)cc2n2n1CCC2c1ccccc1OC(F)F
InChIInChI=1S/C26H25F2N5O3/c27-25(28)36-23-4-2-1-3-19(23)21-9-12-32-24(35)20-6-5-16(13-22(20)33(21)32)17-14-29-26(30-15-17)31-10-7-18(34)8-11-31/h1-6,13-15,18,21,25,34H,7-12H2
InChIKeySXZYNOBPDRRUBB-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617104) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617104
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESO=c1c2ccc(-c3cnc(N4CCC(O)CC4)nc3)cc2n2n1CCC2c1ccccc1OC(F)F
InChIInChI=1S/C26H25F2N5O3/c27-25(28)36-23-4-2-1-3-19(23)21-9-12-32-24(35)20-6-5-16(13-22(20)33(21)32)17-14-29-26(30-15-17)31-10-7-18(34)8-11-31/h1-6,13-15,18,21,25,34H,7-12H2
InChIKeySXZYNOBPDRRUBB-UHFFFAOYSA-N
XLogP3.82
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617104) is 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is O=c1c2ccc(-c3cnc(N4CCC(O)CC4)nc3)cc2n2n1CCC2c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is SXZYNOBPDRRUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c27-25(28)36-23-4-2-1-3-19(23)21-9-12-32-24(35)20-6-5-16(13-22(20)33(21)32)17-14-29-26(30-15-17)31-10-7-18(34)8-11-31/h1-6,13-15,18,21,25,34H,7-12H2.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 493.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).