1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone

C10H17N5O — CID 82234671

IUPAC1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cn[nH]c2N)CC1
InChIInChI=1S/C10H17N5O/c1-8(16)14-3-2-4-15(6-5-14)9-7-12-13-10(9)11/h7H,2-6H2,1H3,(H3,11,12,13)
InChIKeyGUPIZONYWYVZBN-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.05
Rot. Bonds1

About 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 82234671) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID82234671
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cn[nH]c2N)CC1
InChIInChI=1S/C10H17N5O/c1-8(16)14-3-2-4-15(6-5-14)9-7-12-13-10(9)11/h7H,2-6H2,1H3,(H3,11,12,13)
InChIKeyGUPIZONYWYVZBN-UHFFFAOYSA-N
XLogP0.05
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone (CID 82234671) is 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cn[nH]c2N)CC1.
What is the InChIKey of 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GUPIZONYWYVZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c1-8(16)14-3-2-4-15(6-5-14)9-7-12-13-10(9)11/h7H,2-6H2,1H3,(H3,11,12,13).
What are the key properties of 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 223.28 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-1H-pyrazol-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 82234671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).