1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone

C17H23N5O2 — CID 90652924

IUPAC1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone
SMILESO=C(Cn1ccnc1)N1CCCn2nc(C(O)C3CCC3)cc2C1
InChIInChI=1S/C17H23N5O2/c23-16(11-20-8-5-18-12-20)21-6-2-7-22-14(10-21)9-15(19-22)17(24)13-3-1-4-13/h5,8-9,12-13,17,24H,1-4,6-7,10-11H2
InChIKeyCXPAGLGWJQNBDS-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.35
Rot. Bonds4

About 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone

1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone (PubChem CID 90652924) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone
PubChem CID90652924
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone
SMILESO=C(Cn1ccnc1)N1CCCn2nc(C(O)C3CCC3)cc2C1
InChIInChI=1S/C17H23N5O2/c23-16(11-20-8-5-18-12-20)21-6-2-7-22-14(10-21)9-15(19-22)17(24)13-3-1-4-13/h5,8-9,12-13,17,24H,1-4,6-7,10-11H2
InChIKeyCXPAGLGWJQNBDS-UHFFFAOYSA-N
XLogP1.35
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone (CID 90652924) is 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone is O=C(Cn1ccnc1)N1CCCn2nc(C(O)C3CCC3)cc2C1.
What is the InChIKey of 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone?
The InChIKey is CXPAGLGWJQNBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c23-16(11-20-8-5-18-12-20)21-6-2-7-22-14(10-21)9-15(19-22)17(24)13-3-1-4-13/h5,8-9,12-13,17,24H,1-4,6-7,10-11H2.
What are the key properties of 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone?
1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone has a molecular weight of 329.40 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 90652924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).