1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone

C18H30N4O2 — CID 134061745

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2c(C)nn(CC(C)C)c2C)CC1
InChIInChI=1S/C18H30N4O2/c1-13(2)12-22-15(4)17(14(3)19-22)11-18(24)21-8-6-7-20(9-10-21)16(5)23/h13H,6-12H2,1-5H3
InChIKeyFPTXSFFOQWSVRZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.78
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone (PubChem CID 134061745) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
PubChem CID134061745
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2c(C)nn(CC(C)C)c2C)CC1
InChIInChI=1S/C18H30N4O2/c1-13(2)12-22-15(4)17(14(3)19-22)11-18(24)21-8-6-7-20(9-10-21)16(5)23/h13H,6-12H2,1-5H3
InChIKeyFPTXSFFOQWSVRZ-UHFFFAOYSA-N
XLogP1.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021675
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
2-[4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperazin-1-yl]-N-ethylacetamide
CID 46448603
2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 134012929
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27563014
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 126804105
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736411
(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153148
1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119468227
1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 96513019
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone (CID 134061745) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone is CC(=O)N1CCCN(C(=O)Cc2c(C)nn(CC(C)C)c2C)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The InChIKey is FPTXSFFOQWSVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13(2)12-22-15(4)17(14(3)19-22)11-18(24)21-8-6-7-20(9-10-21)16(5)23/h13H,6-12H2,1-5H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone has a molecular weight of 334.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 134061745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).