1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H33N5O2 — CID 137340124

IUPAC1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)n1cc(C(=O)N2CCCN(CC(=O)N3CCCCCC3)CC2)cn1
InChIInChI=1S/C20H33N5O2/c1-17(2)25-15-18(14-21-25)20(27)24-11-7-8-22(12-13-24)16-19(26)23-9-5-3-4-6-10-23/h14-15,17H,3-13,16H2,1-2H3
InChIKeyQPUJEQIOVOZDMH-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.01
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 137340124) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID137340124
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)n1cc(C(=O)N2CCCN(CC(=O)N3CCCCCC3)CC2)cn1
InChIInChI=1S/C20H33N5O2/c1-17(2)25-15-18(14-21-25)20(27)24-11-7-8-22(12-13-24)16-19(26)23-9-5-3-4-6-10-23/h14-15,17H,3-13,16H2,1-2H3
InChIKeyQPUJEQIOVOZDMH-UHFFFAOYSA-N
XLogP2.01
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

(1-propan-2-ylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 70720101
2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858899
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
5-methyl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122117281
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
1-piperidin-1-yl-2-[4-[4-(1H-pyrazol-5-yl)benzoyl]piperazin-1-yl]ethanone
CID 72935900
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836
3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119844153
2-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17401105

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 137340124) is 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(C)n1cc(C(=O)N2CCCN(CC(=O)N3CCCCCC3)CC2)cn1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QPUJEQIOVOZDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-17(2)25-15-18(14-21-25)20(27)24-11-7-8-22(12-13-24)16-19(26)23-9-5-3-4-6-10-23/h14-15,17H,3-13,16H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 375.52 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137340124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).