1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C21H30N8O — CID 134822715

IUPAC1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C3NNC4CCC(c5cnn(C)c5)CC43)ncn2)CC1
InChIInChI=1S/C21H30N8O/c1-14(30)28-5-7-29(8-6-28)20-10-19(22-13-23-20)21-17-9-15(3-4-18(17)25-26-21)16-11-24-27(2)12-16/h10-13,15,17-18,21,25-26H,3-9H2,1-2H3
InChIKeyXQOJPKKJMSZGLF-UHFFFAOYSA-N
MW410.53 g/mol
LogP0.98
Rot. Bonds3

About 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 134822715) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID134822715
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C3NNC4CCC(c5cnn(C)c5)CC43)ncn2)CC1
InChIInChI=1S/C21H30N8O/c1-14(30)28-5-7-29(8-6-28)20-10-19(22-13-23-20)21-17-9-15(3-4-18(17)25-26-21)16-11-24-27(2)12-16/h10-13,15,17-18,21,25-26H,3-9H2,1-2H3
InChIKeyXQOJPKKJMSZGLF-UHFFFAOYSA-N
XLogP0.98
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 134822715) is 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C3NNC4CCC(c5cnn(C)c5)CC43)ncn2)CC1.
What is the InChIKey of 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XQOJPKKJMSZGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-14(30)28-5-7-29(8-6-28)20-10-19(22-13-23-20)21-17-9-15(3-4-18(17)25-26-21)16-11-24-27(2)12-16/h10-13,15,17-18,21,25-26H,3-9H2,1-2H3.
What are the key properties of 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 410.53 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134822715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).