1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea

C15H27N5O3S — CID 97344690

IUPAC1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea
SMILESCCCCS(=O)(=O)N1CCC[C@@H](c2[nH]ncc2NC(=O)NCC)C1
InChIInChI=1S/C15H27N5O3S/c1-3-5-9-24(22,23)20-8-6-7-12(11-20)14-13(10-17-19-14)18-15(21)16-4-2/h10,12H,3-9,11H2,1-2H3,(H,17,19)(H2,16,18,21)/t12-/m1/s1
InChIKeyVFRQHVYPUYAFOG-GFCCVEGCSA-N
MW357.48 g/mol
LogP1.86
Rot. Bonds7

About 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea

1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea (PubChem CID 97344690) has the molecular formula C15H27N5O3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea
PubChem CID97344690
Molecular FormulaC15H27N5O3S
Molecular Weight357.48 g/mol
Exact Mass357.18
IUPAC Name1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea
SMILESCCCCS(=O)(=O)N1CCC[C@@H](c2[nH]ncc2NC(=O)NCC)C1
InChIInChI=1S/C15H27N5O3S/c1-3-5-9-24(22,23)20-8-6-7-12(11-20)14-13(10-17-19-14)18-15(21)16-4-2/h10,12H,3-9,11H2,1-2H3,(H,17,19)(H2,16,18,21)/t12-/m1/s1
InChIKeyVFRQHVYPUYAFOG-GFCCVEGCSA-N
XLogP1.86
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea?
The IUPAC name of 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea (CID 97344690) is 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea is CCCCS(=O)(=O)N1CCC[C@@H](c2[nH]ncc2NC(=O)NCC)C1.
What is the InChIKey of 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea?
The InChIKey is VFRQHVYPUYAFOG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H27N5O3S/c1-3-5-9-24(22,23)20-8-6-7-12(11-20)14-13(10-17-19-14)18-15(21)16-4-2/h10,12H,3-9,11H2,1-2H3,(H,17,19)(H2,16,18,21)/t12-/m1/s1.
What are the key properties of 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea?
1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea has a molecular weight of 357.48 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-1-butylsulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-3-ethylurea is sourced from PubChem (CID 97344690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).