3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide

C23H32N4O2 — CID 91355569

IUPAC3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]nc(C(C)(C)C)c1CCN1CCC[C@H]1c1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C23H32N4O2/c1-16-19(22(25-24-16)23(2,3)4)13-15-27-14-5-6-20(27)18-10-7-17(8-11-18)9-12-21(28)26-29/h7-12,20,29H,5-6,13-15H2,1-4H3,(H,24,25)(H,26,28)/t20-/m0/s1
InChIKeyKCYLNEXYZKPDAU-FQEVSTJZSA-N
MW396.54 g/mol
LogP3.91
Rot. Bonds6

About 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide

3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 91355569) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID91355569
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]nc(C(C)(C)C)c1CCN1CCC[C@H]1c1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C23H32N4O2/c1-16-19(22(25-24-16)23(2,3)4)13-15-27-14-5-6-20(27)18-10-7-17(8-11-18)9-12-21(28)26-29/h7-12,20,29H,5-6,13-15H2,1-4H3,(H,24,25)(H,26,28)/t20-/m0/s1
InChIKeyKCYLNEXYZKPDAU-FQEVSTJZSA-N
XLogP3.91
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 91355569) is 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is Cc1[nH]nc(C(C)(C)C)c1CCN1CCC[C@H]1c1ccc(C=CC(=O)NO)cc1.
What is the InChIKey of 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is KCYLNEXYZKPDAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16-19(22(25-24-16)23(2,3)4)13-15-27-14-5-6-20(27)18-10-7-17(8-11-18)9-12-21(28)26-29/h7-12,20,29H,5-6,13-15H2,1-4H3,(H,24,25)(H,26,28)/t20-/m0/s1.
What are the key properties of 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 396.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 91355569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).