3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide

C26H30N4O3 — CID 76728706

IUPAC3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1c(CCN2CCCC2c2ccc(C=CC(=O)NO)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H30N4O3/c1-19-23(26(32)30(28(19)2)22-7-4-3-5-8-22)16-18-29-17-6-9-24(29)21-13-10-20(11-14-21)12-15-25(31)27-33/h3-5,7-8,10-15,24,33H,6,9,16-18H2,1-2H3,(H,27,31)
InChIKeyHJPFAEZHWMEOEQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.38
Rot. Bonds7

About 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide

3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 76728706) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID76728706
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1c(CCN2CCCC2c2ccc(C=CC(=O)NO)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H30N4O3/c1-19-23(26(32)30(28(19)2)22-7-4-3-5-8-22)16-18-29-17-6-9-24(29)21-13-10-20(11-14-21)12-15-25(31)27-33/h3-5,7-8,10-15,24,33H,6,9,16-18H2,1-2H3,(H,27,31)
InChIKeyHJPFAEZHWMEOEQ-UHFFFAOYSA-N
XLogP3.38
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[4-[(2S)-1-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 91470771
(E)-N-hydroxy-3-[4-[(2S)-1-phenacylpyrrolidin-2-yl]phenyl]prop-2-enamide
CID 141249488
(E)-N-hydroxy-3-[4-[1-[2-(2-methyl-3H-inden-1-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 58367591
3-[4-[1-[2-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 74960086
N-hydroxy-3-[4-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74959589
N-hydroxy-3-[4-[(2S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 91316059
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
N-hydroxy-3-[4-[1-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74960084
N-hydroxy-3-[4-[1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74960087
(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87290655
(E)-N-hydroxy-3-[4-[1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 87290634
3-[4-[(2S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 91597326

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 76728706) is 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is Cc1c(CCN2CCCC2c2ccc(C=CC(=O)NO)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is HJPFAEZHWMEOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-19-23(26(32)30(28(19)2)22-7-4-3-5-8-22)16-18-29-17-6-9-24(29)21-13-10-20(11-14-21)12-15-25(31)27-33/h3-5,7-8,10-15,24,33H,6,9,16-18H2,1-2H3,(H,27,31).
What are the key properties of 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 446.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76728706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).