3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C19H31N5O — CID 70734786

IUPAC3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC/C=C/CN1CCCn2nc(CCC(=O)N3CCN(C)CC3)cc2C1
InChIInChI=1S/C19H31N5O/c1-3-4-8-22-9-5-10-24-18(16-22)15-17(20-24)6-7-19(25)23-13-11-21(2)12-14-23/h3-4,15H,5-14,16H2,1-2H3/b4-3+
InChIKeyWTKWJHNMLYUYEH-ONEGZZNKSA-N
MW345.49 g/mol
LogP1.37
Rot. Bonds5

About 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 70734786) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID70734786
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC/C=C/CN1CCCn2nc(CCC(=O)N3CCN(C)CC3)cc2C1
InChIInChI=1S/C19H31N5O/c1-3-4-8-22-9-5-10-24-18(16-22)15-17(20-24)6-7-19(25)23-13-11-21(2)12-14-23/h3-4,15H,5-14,16H2,1-2H3/b4-3+
InChIKeyWTKWJHNMLYUYEH-ONEGZZNKSA-N
XLogP1.37
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 70734786) is 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is C/C=C/CN1CCCn2nc(CCC(=O)N3CCN(C)CC3)cc2C1.
What is the InChIKey of 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is WTKWJHNMLYUYEH-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H31N5O/c1-3-4-8-22-9-5-10-24-18(16-22)15-17(20-24)6-7-19(25)23-13-11-21(2)12-14-23/h3-4,15H,5-14,16H2,1-2H3/b4-3+.
What are the key properties of 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 345.49 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 70734786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).