1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

C22H39N5O3S — CID 24669730

IUPAC1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H39N5O3S/c1-18(2)17-27-20(4)21(19(3)23-27)9-10-22(28)24-13-15-26(16-14-24)31(29,30)25-11-7-5-6-8-12-25/h18H,5-17H2,1-4H3
InChIKeyMWSCBUBMXGFKMC-UHFFFAOYSA-N
MW453.65 g/mol
LogP2.35
Rot. Bonds7

About 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (PubChem CID 24669730) has the molecular formula C22H39N5O3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
PubChem CID24669730
Molecular FormulaC22H39N5O3S
Molecular Weight453.65 g/mol
Exact Mass453.28
IUPAC Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H39N5O3S/c1-18(2)17-27-20(4)21(19(3)23-27)9-10-22(28)24-13-15-26(16-14-24)31(29,30)25-11-7-5-6-8-12-25/h18H,5-17H2,1-4H3
InChIKeyMWSCBUBMXGFKMC-UHFFFAOYSA-N
XLogP2.35
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (CID 24669730) is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is Cc1nn(CC(C)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-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The InChIKey is MWSCBUBMXGFKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3S/c1-18(2)17-27-20(4)21(19(3)23-27)9-10-22(28)24-13-15-26(16-14-24)31(29,30)25-11-7-5-6-8-12-25/h18H,5-17H2,1-4H3.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one has a molecular weight of 453.65 g/mol, XLogP of 2.35, 7 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-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 24669730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).