1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C19H33N5O3S — CID 24669751

IUPAC1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H33N5O3S/c1-16-18(17(2)21(3)20-16)8-9-19(25)22-12-14-24(15-13-22)28(26,27)23-10-6-4-5-7-11-23/h4-15H2,1-3H3
InChIKeyCNHVVSCNGVBGJG-UHFFFAOYSA-N
MW411.57 g/mol
LogP1.23
Rot. Bonds5

About 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 24669751) has the molecular formula C19H33N5O3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID24669751
Molecular FormulaC19H33N5O3S
Molecular Weight411.57 g/mol
Exact Mass411.23
IUPAC Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H33N5O3S/c1-16-18(17(2)21(3)20-16)8-9-19(25)22-12-14-24(15-13-22)28(26,27)23-10-6-4-5-7-11-23/h4-15H2,1-3H3
InChIKeyCNHVVSCNGVBGJG-UHFFFAOYSA-N
XLogP1.23
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
3-cyclopentyl-1-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021038
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 36873080
ethyl 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 71688982
1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 96500760
1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 62045570
N-(4-sulfamoylphenyl)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxamide
CID 41446314

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 24669751) is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is CNHVVSCNGVBGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S/c1-16-18(17(2)21(3)20-16)8-9-19(25)22-12-14-24(15-13-22)28(26,27)23-10-6-4-5-7-11-23/h4-15H2,1-3H3.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 411.57 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 24669751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).