4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile

C22H22N4O3S — CID 71839608

IUPAC4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCOc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)[nH]n2)c1
InChIInChI=1S/C22H22N4O3S/c1-29-19-4-2-3-18(13-19)22-14-21(24-25-22)17-9-11-26(12-10-17)30(27,28)20-7-5-16(15-23)6-8-20/h2-8,13-14,17H,9-12H2,1H3,(H,24,25)
InChIKeyUODQAPFJAUQUNX-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.53
Rot. Bonds5

About 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 71839608) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID71839608
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCOc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)[nH]n2)c1
InChIInChI=1S/C22H22N4O3S/c1-29-19-4-2-3-18(13-19)22-14-21(24-25-22)17-9-11-26(12-10-17)30(27,28)20-7-5-16(15-23)6-8-20/h2-8,13-14,17H,9-12H2,1H3,(H,24,25)
InChIKeyUODQAPFJAUQUNX-UHFFFAOYSA-N
XLogP3.53
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 71839608) is 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile is COc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)[nH]n2)c1.
What is the InChIKey of 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is UODQAPFJAUQUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-29-19-4-2-3-18(13-19)22-14-21(24-25-22)17-9-11-26(12-10-17)30(27,28)20-7-5-16(15-23)6-8-20/h2-8,13-14,17H,9-12H2,1H3,(H,24,25).
What are the key properties of 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 422.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 71839608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).