1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine

C20H29N5O3S — CID 46976768

IUPAC1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
SMILESCCOc1ccc(-c2[nH]ncc2CN2CCN(S(=O)(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C20H29N5O3S/c1-2-28-19-7-5-17(6-8-19)20-18(15-21-22-20)16-23-11-13-25(14-12-23)29(26,27)24-9-3-4-10-24/h5-8,15H,2-4,9-14,16H2,1H3,(H,21,22)
InChIKeyCBVUIVVXAZKWNH-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.93
Rot. Bonds7

About 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine

1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine (PubChem CID 46976768) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
PubChem CID46976768
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
SMILESCCOc1ccc(-c2[nH]ncc2CN2CCN(S(=O)(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C20H29N5O3S/c1-2-28-19-7-5-17(6-8-19)20-18(15-21-22-20)16-23-11-13-25(14-12-23)29(26,27)24-9-3-4-10-24/h5-8,15H,2-4,9-14,16H2,1H3,(H,21,22)
InChIKeyCBVUIVVXAZKWNH-UHFFFAOYSA-N
XLogP1.93
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine?
The IUPAC name of 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine (CID 46976768) is 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine.
What is the SMILES notation for 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine?
The canonical SMILES for 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine is CCOc1ccc(-c2[nH]ncc2CN2CCN(S(=O)(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine?
The InChIKey is CBVUIVVXAZKWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-2-28-19-7-5-17(6-8-19)20-18(15-21-22-20)16-23-11-13-25(14-12-23)29(26,27)24-9-3-4-10-24/h5-8,15H,2-4,9-14,16H2,1H3,(H,21,22).
What are the key properties of 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine?
1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine has a molecular weight of 419.55 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine is sourced from PubChem (CID 46976768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).