4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine

C21H29N3O3S — CID 44591350

IUPAC4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(-c2cc(CC3CCCCC3)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H29N3O3S/c1-16-7-8-18(14-21(16)28(25,26)24-9-11-27-12-10-24)20-15-19(22-23-20)13-17-5-3-2-4-6-17/h7-8,14-15,17H,2-6,9-13H2,1H3,(H,22,23)
InChIKeyWCJNIYXXISGTAE-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.53
Rot. Bonds5

About 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine

4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine (PubChem CID 44591350) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine
PubChem CID44591350
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(-c2cc(CC3CCCCC3)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H29N3O3S/c1-16-7-8-18(14-21(16)28(25,26)24-9-11-27-12-10-24)20-15-19(22-23-20)13-17-5-3-2-4-6-17/h7-8,14-15,17H,2-6,9-13H2,1H3,(H,22,23)
InChIKeyWCJNIYXXISGTAE-UHFFFAOYSA-N
XLogP3.53
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine (CID 44591350) is 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine is Cc1ccc(-c2cc(CC3CCCCC3)[nH]n2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine?
The InChIKey is WCJNIYXXISGTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-7-8-18(14-21(16)28(25,26)24-9-11-27-12-10-24)20-15-19(22-23-20)13-17-5-3-2-4-6-17/h7-8,14-15,17H,2-6,9-13H2,1H3,(H,22,23).
What are the key properties of 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine?
4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine has a molecular weight of 403.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine is sourced from PubChem (CID 44591350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).