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

C25H25F2N5O3 — CID 122617154

IUPAC(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCOCCCNc1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C25H25F2N5O3/c1-34-12-4-10-28-25-29-14-17(15-30-25)16-7-8-19-21(13-16)32-20(9-11-31(32)23(19)33)18-5-2-3-6-22(18)35-24(26)27/h2-3,5-8,13-15,20,24H,4,9-12H2,1H3,(H,28,29,30)/t20-/m0/s1
InChIKeyGLASQSCBVQLXDO-FQEVSTJZSA-N
MW481.50 g/mol
LogP4.30
Rot. Bonds9

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

(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617154) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)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-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617154
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCOCCCNc1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C25H25F2N5O3/c1-34-12-4-10-28-25-29-14-17(15-30-25)16-7-8-19-21(13-16)32-20(9-11-31(32)23(19)33)18-5-2-3-6-22(18)35-24(26)27/h2-3,5-8,13-15,20,24H,4,9-12H2,1H3,(H,28,29,30)/t20-/m0/s1
InChIKeyGLASQSCBVQLXDO-FQEVSTJZSA-N
XLogP4.30
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)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-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617154) is (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)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-(3-methoxypropylamino)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-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is COCCCNc1ncc(-c2ccc3c(=O)n4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1.
What is the InChIKey of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is GLASQSCBVQLXDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-34-12-4-10-28-25-29-14-17(15-30-25)16-7-8-19-21(13-16)32-20(9-11-31(32)23(19)33)18-5-2-3-6-22(18)35-24(26)27/h2-3,5-8,13-15,20,24H,4,9-12H2,1H3,(H,28,29,30)/t20-/m0/s1.
What are the key properties of (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 481.50 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).