1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone

C17H28N4O3 — CID 70747110

IUPAC1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCCN(C(=O)COC)CC1
InChIInChI=1S/C17H28N4O3/c1-5-21-15(11-14(18-21)13(2)3)17(23)20-8-6-7-19(9-10-20)16(22)12-24-4/h11,13H,5-10,12H2,1-4H3
InChIKeySTIOCWCKTHRLQB-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.35
Rot. Bonds5

About 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 70747110) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID70747110
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCCN(C(=O)COC)CC1
InChIInChI=1S/C17H28N4O3/c1-5-21-15(11-14(18-21)13(2)3)17(23)20-8-6-7-19(9-10-20)16(22)12-24-4/h11,13H,5-10,12H2,1-4H3
InChIKeySTIOCWCKTHRLQB-UHFFFAOYSA-N
XLogP1.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 70747110) is 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone is CCn1nc(C(C)C)cc1C(=O)N1CCCN(C(=O)COC)CC1.
What is the InChIKey of 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is STIOCWCKTHRLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-5-21-15(11-14(18-21)13(2)3)17(23)20-8-6-7-19(9-10-20)16(22)12-24-4/h11,13H,5-10,12H2,1-4H3.
What are the key properties of 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 336.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 70747110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).