2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

C21H26N4O2 — CID 53165271

IUPAC2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCc1ccc(CC(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)cc1
InChIInChI=1S/C21H26N4O2/c1-15-3-5-16(6-4-15)13-20(26)24-11-7-17(8-12-24)18-14-19-21(27)22-9-2-10-25(19)23-18/h3-6,14,17H,2,7-13H2,1H3,(H,22,27)
InChIKeyDMBHBRKGHWCVEF-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.27
Rot. Bonds3

About 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165271) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53165271
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCc1ccc(CC(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)cc1
InChIInChI=1S/C21H26N4O2/c1-15-3-5-16(6-4-15)13-20(26)24-11-7-17(8-12-24)18-14-19-21(27)22-9-2-10-25(19)23-18/h3-6,14,17H,2,7-13H2,1H3,(H,22,27)
InChIKeyDMBHBRKGHWCVEF-UHFFFAOYSA-N
XLogP2.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165271) is 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is Cc1ccc(CC(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)cc1.
What is the InChIKey of 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is DMBHBRKGHWCVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-3-5-16(6-4-15)13-20(26)24-11-7-17(8-12-24)18-14-19-21(27)22-9-2-10-25(19)23-18/h3-6,14,17H,2,7-13H2,1H3,(H,22,27).
What are the key properties of 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 366.47 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).