1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one

C16H23N5O2 — CID 91768096

IUPAC1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H23N5O2/c1-13-17-5-9-19(13)6-2-4-16(23)20-7-3-8-21-15(11-20)10-14(12-22)18-21/h5,9-10,22H,2-4,6-8,11-12H2,1H3
InChIKeyBCUNOOFBIPZGBB-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.09
Rot. Bonds5

About 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one

1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 91768096) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one
PubChem CID91768096
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H23N5O2/c1-13-17-5-9-19(13)6-2-4-16(23)20-7-3-8-21-15(11-20)10-14(12-22)18-21/h5,9-10,22H,2-4,6-8,11-12H2,1H3
InChIKeyBCUNOOFBIPZGBB-UHFFFAOYSA-N
XLogP1.09
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one (CID 91768096) is 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one is Cc1nccn1CCCC(=O)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is BCUNOOFBIPZGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-13-17-5-9-19(13)6-2-4-16(23)20-7-3-8-21-15(11-20)10-14(12-22)18-21/h5,9-10,22H,2-4,6-8,11-12H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 317.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 91768096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).