[5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

C17H24N6O — CID 56788402

IUPAC[5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)Cc1cc(C(=O)N2CCCN(c3ncccn3)CC2)n[nH]1
InChIInChI=1S/C17H24N6O/c1-13(2)11-14-12-15(21-20-14)16(24)22-7-4-8-23(10-9-22)17-18-5-3-6-19-17/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,20,21)
InChIKeyZRLQYIDILHUHLV-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.75
Rot. Bonds4

About [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

[5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 56788402) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID56788402
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)Cc1cc(C(=O)N2CCCN(c3ncccn3)CC2)n[nH]1
InChIInChI=1S/C17H24N6O/c1-13(2)11-14-12-15(21-20-14)16(24)22-7-4-8-23(10-9-22)17-18-5-3-6-19-17/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,20,21)
InChIKeyZRLQYIDILHUHLV-UHFFFAOYSA-N
XLogP1.75
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (CID 56788402) is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is CC(C)Cc1cc(C(=O)N2CCCN(c3ncccn3)CC2)n[nH]1.
What is the InChIKey of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZRLQYIDILHUHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-13(2)11-14-12-15(21-20-14)16(24)22-7-4-8-23(10-9-22)17-18-5-3-6-19-17/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,20,21).
What are the key properties of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 328.42 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 56788402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).