1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

C18H30N4O — CID 70751736

IUPAC1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C18H30N4O/c23-18(9-4-6-16-14-19-20-15-16)22-11-5-10-21(12-13-22)17-7-2-1-3-8-17/h14-15,17H,1-13H2,(H,19,20)
InChIKeyOAICEKIQKBMWGV-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.60
Rot. Bonds5

About 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 70751736) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID70751736
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C18H30N4O/c23-18(9-4-6-16-14-19-20-15-16)22-11-5-10-21(12-13-22)17-7-2-1-3-8-17/h14-15,17H,1-13H2,(H,19,20)
InChIKeyOAICEKIQKBMWGV-UHFFFAOYSA-N
XLogP2.60
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one (CID 70751736) is 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is OAICEKIQKBMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c23-18(9-4-6-16-14-19-20-15-16)22-11-5-10-21(12-13-22)17-7-2-1-3-8-17/h14-15,17H,1-13H2,(H,19,20).
What are the key properties of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 318.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 70751736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).