2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide

C23H25N5O2S — CID 163141175

IUPAC2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
SMILESCc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1C1C=CC(NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C23H25N5O2S/c1-15-22(16(2)27(26-15)20-10-6-7-11-21(20)28(29)30)17-12-13-19(14-17)25-23(31)24-18-8-4-3-5-9-18/h3-13,17,19,28-29H,14H2,1-2H3,(H2,24,25,31)
InChIKeyJVGSMOGGNWUIBB-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.29
Rot. Bonds5

About 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide

2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163141175) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
PubChem CID163141175
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
SMILESCc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1C1C=CC(NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C23H25N5O2S/c1-15-22(16(2)27(26-15)20-10-6-7-11-21(20)28(29)30)17-12-13-19(14-17)25-23(31)24-18-8-4-3-5-9-18/h3-13,17,19,28-29H,14H2,1-2H3,(H2,24,25,31)
InChIKeyJVGSMOGGNWUIBB-UHFFFAOYSA-N
XLogP3.29
TPSA89.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea
CID 74736473
1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea
CID 162915360
2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163128003
N-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]acetamide
CID 74734861
(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol
CID 40777521
1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
CID 74451201
N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163170318
N-[2-[3,5-dimethyl-4-[4-(pyridin-2-ylmethylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163176271
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide
CID 26743419
[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate
CID 163156208
(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)cyclopent-2-en-1-amine
CID 44716529

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide (CID 163141175) is 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide is Cc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1C1C=CC(NC(=S)Nc2ccccc2)C1.
What is the InChIKey of 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is JVGSMOGGNWUIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-22(16(2)27(26-15)20-10-6-7-11-21(20)28(29)30)17-12-13-19(14-17)25-23(31)24-18-8-4-3-5-9-18/h3-13,17,19,28-29H,14H2,1-2H3,(H2,24,25,31).
What are the key properties of 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide?
2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 435.55 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163141175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).