4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one

C23H33N9O — CID 123133172

IUPAC4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one
SMILESCc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1CC(N2CCNC(=O)C2)C1
InChIInChI=1S/C23H33N9O/c1-14-3-4-18(27-23(14)32-11-16(12-32)31-6-5-24-21(33)13-31)22-17-7-19(15-8-26-30(2)10-15)25-9-20(17)28-29-22/h3-4,8,10,16-17,19-20,22,25,28-29H,5-7,9,11-13H2,1-2H3,(H,24,33)
InChIKeyOFUGJTMDJGELNT-UHFFFAOYSA-N
MW451.58 g/mol
LogP-0.39
Rot. Bonds4

About 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one

4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one (PubChem CID 123133172) has the molecular formula C23H33N9O and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one
PubChem CID123133172
Molecular FormulaC23H33N9O
Molecular Weight451.58 g/mol
Exact Mass451.28
IUPAC Name4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one
SMILESCc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1CC(N2CCNC(=O)C2)C1
InChIInChI=1S/C23H33N9O/c1-14-3-4-18(27-23(14)32-11-16(12-32)31-6-5-24-21(33)13-31)22-17-7-19(15-8-26-30(2)10-15)25-9-20(17)28-29-22/h3-4,8,10,16-17,19-20,22,25,28-29H,5-7,9,11-13H2,1-2H3,(H,24,33)
InChIKeyOFUGJTMDJGELNT-UHFFFAOYSA-N
XLogP-0.39
TPSA102.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one?
The IUPAC name of 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one (CID 123133172) is 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one.
What is the SMILES notation for 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one?
The canonical SMILES for 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one is Cc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1CC(N2CCNC(=O)C2)C1.
What is the InChIKey of 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one?
The InChIKey is OFUGJTMDJGELNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N9O/c1-14-3-4-18(27-23(14)32-11-16(12-32)31-6-5-24-21(33)13-31)22-17-7-19(15-8-26-30(2)10-15)25-9-20(17)28-29-22/h3-4,8,10,16-17,19-20,22,25,28-29H,5-7,9,11-13H2,1-2H3,(H,24,33).
What are the key properties of 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one?
4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one has a molecular weight of 451.58 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one is sourced from PubChem (CID 123133172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).