2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one

C25H29N5O2 — CID 167999959

IUPAC2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCC1=CN2NC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2C(=O)N1
InChIInChI=1S/C25H29N5O2/c1-18-17-30-22(24(31)26-18)16-21(27-30)25(32)29-14-12-28(13-15-29)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17,21-23,27H,12-16H2,1H3,(H,26,31)
InChIKeyKZYRQDMYZBXINS-UHFFFAOYSA-N
MW431.54 g/mol
LogP1.86
Rot. Bonds4

About 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one

2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167999959) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID167999959
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCC1=CN2NC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2C(=O)N1
InChIInChI=1S/C25H29N5O2/c1-18-17-30-22(24(31)26-18)16-21(27-30)25(32)29-14-12-28(13-15-29)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17,21-23,27H,12-16H2,1H3,(H,26,31)
InChIKeyKZYRQDMYZBXINS-UHFFFAOYSA-N
XLogP1.86
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one (CID 167999959) is 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one is CC1=CN2NC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2C(=O)N1.
What is the InChIKey of 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is KZYRQDMYZBXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-18-17-30-22(24(31)26-18)16-21(27-30)25(32)29-14-12-28(13-15-29)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17,21-23,27H,12-16H2,1H3,(H,26,31).
What are the key properties of 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one?
2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 431.54 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167999959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).