methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine

C23H29N3O5S — CID 3046917

IUPACmethanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine
SMILESCS(=O)(=O)O.Cc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCOCC3)n2)cc1
InChIInChI=1S/C22H25N3O2.CH4O3S/c1-18-7-9-20(10-8-18)25-17-21(19-5-3-2-4-6-19)22(23-25)27-16-13-24-11-14-26-15-12-24;1-5(2,3)4/h2-10,17H,11-16H2,1H3;1H3,(H,2,3,4)
InChIKeyKFEDPPGQHQRCQN-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.06
Rot. Bonds6

About methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine

methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine (PubChem CID 3046917) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine.

Molecular Properties

Compound Namemethanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine
PubChem CID3046917
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Namemethanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine
SMILESCS(=O)(=O)O.Cc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCOCC3)n2)cc1
InChIInChI=1S/C22H25N3O2.CH4O3S/c1-18-7-9-20(10-8-18)25-17-21(19-5-3-2-4-6-19)22(23-25)27-16-13-24-11-14-26-15-12-24;1-5(2,3)4/h2-10,17H,11-16H2,1H3;1H3,(H,2,3,4)
InChIKeyKFEDPPGQHQRCQN-UHFFFAOYSA-N
XLogP3.06
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine?
The IUPAC name of methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine (CID 3046917) is methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine.
What is the SMILES notation for methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine?
The canonical SMILES for methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine is CS(=O)(=O)O.Cc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCOCC3)n2)cc1.
What is the InChIKey of methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine?
The InChIKey is KFEDPPGQHQRCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.CH4O3S/c1-18-7-9-20(10-8-18)25-17-21(19-5-3-2-4-6-19)22(23-25)27-16-13-24-11-14-26-15-12-24;1-5(2,3)4/h2-10,17H,11-16H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine?
methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine has a molecular weight of 459.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-[2-[1-(4-methylphenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine is sourced from PubChem (CID 3046917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).