1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C17H28N4O2 — CID 56817790

IUPAC1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCCc1c(C(=O)N2CCCN(C(C)=O)CC2)cnn1C(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-6-15-14(12-18-21(15)17(3,4)5)16(23)20-9-7-8-19(10-11-20)13(2)22/h12H,6-11H2,1-5H3
InChIKeyZOZQNAXIMVKVJY-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.89
Rot. Bonds2

About 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 56817790) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID56817790
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCCc1c(C(=O)N2CCCN(C(C)=O)CC2)cnn1C(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-6-15-14(12-18-21(15)17(3,4)5)16(23)20-9-7-8-19(10-11-20)13(2)22/h12H,6-11H2,1-5H3
InChIKeyZOZQNAXIMVKVJY-UHFFFAOYSA-N
XLogP1.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 56817790) is 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is CCc1c(C(=O)N2CCCN(C(C)=O)CC2)cnn1C(C)(C)C.
What is the InChIKey of 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZOZQNAXIMVKVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-6-15-14(12-18-21(15)17(3,4)5)16(23)20-9-7-8-19(10-11-20)13(2)22/h12H,6-11H2,1-5H3.
What are the key properties of 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 320.44 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56817790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).