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

C20H28N8O — CID 134822708

IUPAC1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
SMILESCN1CCN(c2cc(C3NNC4CCC(c5cnn(C)c5)CC43)ncn2)CC1=O
InChIInChI=1S/C20H28N8O/c1-26-5-6-28(11-19(26)29)18-8-17(21-12-22-18)20-15-7-13(3-4-16(15)24-25-20)14-9-23-27(2)10-14/h8-10,12-13,15-16,20,24-25H,3-7,11H2,1-2H3
InChIKeyNOPNEZFIJXNVJR-UHFFFAOYSA-N
MW396.50 g/mol
LogP0.59
Rot. Bonds3

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

1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one (PubChem CID 134822708) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
PubChem CID134822708
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
SMILESCN1CCN(c2cc(C3NNC4CCC(c5cnn(C)c5)CC43)ncn2)CC1=O
InChIInChI=1S/C20H28N8O/c1-26-5-6-28(11-19(26)29)18-8-17(21-12-22-18)20-15-7-13(3-4-16(15)24-25-20)14-9-23-27(2)10-14/h8-10,12-13,15-16,20,24-25H,3-7,11H2,1-2H3
InChIKeyNOPNEZFIJXNVJR-UHFFFAOYSA-N
XLogP0.59
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one (CID 134822708) is 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one is CN1CCN(c2cc(C3NNC4CCC(c5cnn(C)c5)CC43)ncn2)CC1=O.
What is the InChIKey of 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is NOPNEZFIJXNVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O/c1-26-5-6-28(11-19(26)29)18-8-17(21-12-22-18)20-15-7-13(3-4-16(15)24-25-20)14-9-23-27(2)10-14/h8-10,12-13,15-16,20,24-25H,3-7,11H2,1-2H3.
What are the key properties of 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one?
1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 396.50 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 134822708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).