(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C29H30FN7O3 — CID 122632497

IUPAC(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCCC(F)Oc1ccccc1[C@H]1CCn2c(=O)c3ccc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)cc3n21
InChIInChI=1S/C29H30FN7O3/c1-2-26(30)40-25-6-4-3-5-21(25)23-9-10-36-27(38)22-8-7-18(13-24(22)37(23)36)19-14-31-28(32-15-19)34-11-12-35-20(17-34)16-33-29(35)39/h3-8,13-15,20,23,26H,2,9-12,16-17H2,1H3,(H,33,39)/t20-,23-,26?/m1/s1
InChIKeyGGWNMNZKNRSKKG-ZXCMUDJBSA-N
MW543.60 g/mol
LogP3.55
Rot. Bonds6

About (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122632497) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122632497
Molecular FormulaC29H30FN7O3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCCC(F)Oc1ccccc1[C@H]1CCn2c(=O)c3ccc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)cc3n21
InChIInChI=1S/C29H30FN7O3/c1-2-26(30)40-25-6-4-3-5-21(25)23-9-10-36-27(38)22-8-7-18(13-24(22)37(23)36)19-14-31-28(32-15-19)34-11-12-35-20(17-34)16-33-29(35)39/h3-8,13-15,20,23,26H,2,9-12,16-17H2,1H3,(H,33,39)/t20-,23-,26?/m1/s1
InChIKeyGGWNMNZKNRSKKG-ZXCMUDJBSA-N
XLogP3.55
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-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 (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122632497) is (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is CCC(F)Oc1ccccc1[C@H]1CCn2c(=O)c3ccc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)cc3n21.
What is the InChIKey of (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is GGWNMNZKNRSKKG-ZXCMUDJBSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-2-26(30)40-25-6-4-3-5-21(25)23-9-10-36-27(38)22-8-7-18(13-24(22)37(23)36)19-14-31-28(32-15-19)34-11-12-35-20(17-34)16-33-29(35)39/h3-8,13-15,20,23,26H,2,9-12,16-17H2,1H3,(H,33,39)/t20-,23-,26?/m1/s1.
What are the key properties of (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 543.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoropropoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122632497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).