[6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone

C16H19N7O2 — CID 74250457

IUPAC[6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCN(Cc2cnn3cccnc23)CC(O)C1
InChIInChI=1S/C16H19N7O2/c24-13-10-21(9-12-8-19-23-5-1-3-17-15(12)23)6-7-22(11-13)16(25)14-2-4-18-20-14/h1-5,8,13,24H,6-7,9-11H2,(H,18,20)
InChIKeyWACXPDOAPXBWJB-UHFFFAOYSA-N
MW341.38 g/mol
LogP-0.23
Rot. Bonds3

About [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone

[6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 74250457) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID74250457
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name[6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCN(Cc2cnn3cccnc23)CC(O)C1
InChIInChI=1S/C16H19N7O2/c24-13-10-21(9-12-8-19-23-5-1-3-17-15(12)23)6-7-22(11-13)16(25)14-2-4-18-20-14/h1-5,8,13,24H,6-7,9-11H2,(H,18,20)
InChIKeyWACXPDOAPXBWJB-UHFFFAOYSA-N
XLogP-0.23
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone (CID 74250457) is [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCN(Cc2cnn3cccnc23)CC(O)C1.
What is the InChIKey of [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is WACXPDOAPXBWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c24-13-10-21(9-12-8-19-23-5-1-3-17-15(12)23)6-7-22(11-13)16(25)14-2-4-18-20-14/h1-5,8,13,24H,6-7,9-11H2,(H,18,20).
What are the key properties of [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
[6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 341.38 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 74250457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).