N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine

C23H24FN4O2- — CID 163170318

IUPACN-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
SMILESCc1nn(-c2ccccc2N([O-])O)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1
InChIInChI=1S/C23H24FN4O2/c1-15-23(16(2)27(26-15)21-5-3-4-6-22(21)28(29)30)18-9-12-20(13-18)25-14-17-7-10-19(24)11-8-17/h3-12,18,20,25,29H,13-14H2,1-2H3/q-1/t18-,20-/m1/s1
InChIKeyDBQARSYYRCEZCN-UYAOXDASSA-N
MW407.47 g/mol
LogP4.52
Rot. Bonds6

About N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine

N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine (PubChem CID 163170318) has the molecular formula C23H24FN4O2- and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
PubChem CID163170318
Molecular FormulaC23H24FN4O2-
Molecular Weight407.47 g/mol
Exact Mass407.19
IUPAC NameN-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
SMILESCc1nn(-c2ccccc2N([O-])O)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1
InChIInChI=1S/C23H24FN4O2/c1-15-23(16(2)27(26-15)21-5-3-4-6-22(21)28(29)30)18-9-12-20(13-18)25-14-17-7-10-19(24)11-8-17/h3-12,18,20,25,29H,13-14H2,1-2H3/q-1/t18-,20-/m1/s1
InChIKeyDBQARSYYRCEZCN-UYAOXDASSA-N
XLogP4.52
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
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
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-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74735015
3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163149128
(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 163168317
(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)cyclopent-2-en-1-amine
CID 44716529
(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
5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74451213
(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol
CID 40777521

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine?
The IUPAC name of N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine (CID 163170318) is N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine is Cc1nn(-c2ccccc2N([O-])O)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1.
What is the InChIKey of N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine?
The InChIKey is DBQARSYYRCEZCN-UYAOXDASSA-N. The full InChI is InChI=1S/C23H24FN4O2/c1-15-23(16(2)27(26-15)21-5-3-4-6-22(21)28(29)30)18-9-12-20(13-18)25-14-17-7-10-19(24)11-8-17/h3-12,18,20,25,29H,13-14H2,1-2H3/q-1/t18-,20-/m1/s1.
What are the key properties of N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine?
N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine has a molecular weight of 407.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 163170318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).