2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide

C26H32N4O2 — CID 163128003

IUPAC2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
SMILESCc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1[C@H]1C=C[C@@H](NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C26H32N4O2/c1-17(2)21-11-9-20(10-12-21)16-27-23-14-13-22(15-23)26-18(3)28-29(19(26)4)24-7-5-6-8-25(24)30(31)32/h5-14,17,22-23,27,30-31H,15-16H2,1-4H3/t22-,23+/m0/s1
InChIKeyFASKWVBKYNHYKX-XZOQPEGZSA-N
MW432.57 g/mol
LogP4.22
Rot. Bonds7

About 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide

2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163128003) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
PubChem CID163128003
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
SMILESCc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1[C@H]1C=C[C@@H](NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C26H32N4O2/c1-17(2)21-11-9-20(10-12-21)16-27-23-14-13-22(15-23)26-18(3)28-29(19(26)4)24-7-5-6-8-25(24)30(31)32/h5-14,17,22-23,27,30-31H,15-16H2,1-4H3/t22-,23+/m0/s1
InChIKeyFASKWVBKYNHYKX-XZOQPEGZSA-N
XLogP4.22
TPSA77.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.22
H-Bond Donors ≤ 53
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'}

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Related Compounds

(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
CID 40780371
2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163136173
2-[4-[4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163136169
2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163141175
N-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74735015
N-[2-[3,5-dimethyl-4-[4-(pyridin-2-ylmethylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163176271
(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 162797087
3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163148413
(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 163168317
N-[(3-chlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74736545
4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 74735034
(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 40780469

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 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) is 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide is Cc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1[C@H]1C=C[C@@H](NCc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is FASKWVBKYNHYKX-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17(2)21-11-9-20(10-12-21)16-27-23-14-13-22(15-23)26-18(3)28-29(19(26)4)24-7-5-6-8-25(24)30(31)32/h5-14,17,22-23,27,30-31H,15-16H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide?
2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 432.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163128003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).