3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile

C24H24N5O2- — CID 163148413

IUPAC3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
SMILESCc1nn(-c2ccccc2N([O-])O)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1
InChIInChI=1S/C24H24N5O2/c1-16-24(17(2)28(27-16)22-8-3-4-9-23(22)29(30)31)20-10-11-21(13-20)26-15-19-7-5-6-18(12-19)14-25/h3-12,20-21,26,30H,13,15H2,1-2H3/q-1/t20-,21-/m1/s1
InChIKeyRAZZFYPFFWAZPR-NHCUHLMSSA-N
MW414.49 g/mol
LogP4.26
Rot. Bonds6

About 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile

3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile (PubChem CID 163148413) has the molecular formula C24H24N5O2- and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
PubChem CID163148413
Molecular FormulaC24H24N5O2-
Molecular Weight414.49 g/mol
Exact Mass414.19
IUPAC Name3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
SMILESCc1nn(-c2ccccc2N([O-])O)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1
InChIInChI=1S/C24H24N5O2/c1-16-24(17(2)28(27-16)22-8-3-4-9-23(22)29(30)31)20-10-11-21(13-20)26-15-19-7-5-6-18(12-19)14-25/h3-12,20-21,26,30H,13,15H2,1-2H3/q-1/t20-,21-/m1/s1
InChIKeyRAZZFYPFFWAZPR-NHCUHLMSSA-N
XLogP4.26
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163149128
N-[(3-chlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74736545
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
4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine
CID 74736571
1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea
CID 40777751
(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 162797087
1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 74736507
[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,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 163119035
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
2-[4-[4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163136169

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 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) is 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile is Cc1nn(-c2ccccc2N([O-])O)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The InChIKey is RAZZFYPFFWAZPR-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H24N5O2/c1-16-24(17(2)28(27-16)22-8-3-4-9-23(22)29(30)31)20-10-11-21(13-20)26-15-19-7-5-6-18(12-19)14-25/h3-12,20-21,26,30H,13,15H2,1-2H3/q-1/t20-,21-/m1/s1.
What are the key properties of 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile has a molecular weight of 414.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 163148413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).