3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

C18H21N5O3S — CID 130454490

IUPAC3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n[nH]2)C1
InChIInChI=1S/C18H21N5O3S/c19-13-22-5-4-15(12-22)18-11-17(20-21-18)14-2-1-3-16(10-14)27(24,25)23-6-8-26-9-7-23/h1-3,10-11,15H,4-9,12H2,(H,20,21)
InChIKeyCJXRAVFZPNTQJW-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.37
Rot. Bonds4

About 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454490) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID130454490
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n[nH]2)C1
InChIInChI=1S/C18H21N5O3S/c19-13-22-5-4-15(12-22)18-11-17(20-21-18)14-2-1-3-16(10-14)27(24,25)23-6-8-26-9-7-23/h1-3,10-11,15H,4-9,12H2,(H,20,21)
InChIKeyCJXRAVFZPNTQJW-UHFFFAOYSA-N
XLogP1.37
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-5-(5-neopentyl-1H-pyrazol-3-yl)phenylsulfonyl)morpholine
CID 44591241
4-(5-(5-(cyclohexylmethyl)-1H-pyrazol-3-yl)-2-methylphenylsulfonyl)morpholine
CID 44591350
4-(5-(5-tert-butyl-1H-pyrazol-3-yl)-2-methylphenylsulfonyl)morpholine
CID 44591351
3-({4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}sulfonyl)benzonitrile
CID 71839616
US11352339, Example 10
CID 130454423
4-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]morpholine
CID 11098358
3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 56571360
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(2-phenylethyl)morpholine
CID 45182370
3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide
CID 130430909
4-[4-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)phenyl]sulfonylmorpholine
CID 155211402
4-[3-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)phenyl]sulfonylmorpholine
CID 155211407
5-methyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrazole
CID 171752006

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (CID 130454490) is 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n[nH]2)C1.
What is the InChIKey of 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is CJXRAVFZPNTQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c19-13-22-5-4-15(12-22)18-11-17(20-21-18)14-2-1-3-16(10-14)27(24,25)23-6-8-26-9-7-23/h1-3,10-11,15H,4-9,12H2,(H,20,21).
What are the key properties of 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 387.47 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).