azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone

C22H31N5O3S — CID 110083010

IUPACazepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1C1CCCN(S(=O)(=O)CCc2ccncc2)C1)N1CCCCCC1
InChIInChI=1S/C22H31N5O3S/c28-22(26-12-3-1-2-4-13-26)20-16-24-25-21(20)19-6-5-14-27(17-19)31(29,30)15-9-18-7-10-23-11-8-18/h7-8,10-11,16,19H,1-6,9,12-15,17H2,(H,24,25)
InChIKeyIDXZVWKNKITKIH-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.57
Rot. Bonds6

About azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone

azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone (PubChem CID 110083010) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
PubChem CID110083010
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Nameazepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1C1CCCN(S(=O)(=O)CCc2ccncc2)C1)N1CCCCCC1
InChIInChI=1S/C22H31N5O3S/c28-22(26-12-3-1-2-4-13-26)20-16-24-25-21(20)19-6-5-14-27(17-19)31(29,30)15-9-18-7-10-23-11-8-18/h7-8,10-11,16,19H,1-6,9,12-15,17H2,(H,24,25)
InChIKeyIDXZVWKNKITKIH-UHFFFAOYSA-N
XLogP2.57
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone (CID 110083010) is azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1C1CCCN(S(=O)(=O)CCc2ccncc2)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The InChIKey is IDXZVWKNKITKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c28-22(26-12-3-1-2-4-13-26)20-16-24-25-21(20)19-6-5-14-27(17-19)31(29,30)15-9-18-7-10-23-11-8-18/h7-8,10-11,16,19H,1-6,9,12-15,17H2,(H,24,25).
What are the key properties of azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone has a molecular weight of 445.59 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 110083010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).