(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide

C20H25BrN4O2 — CID 87290655

IUPAC(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1nn(CCN2CCCC2c2ccc(/C=C/C(=O)NO)cc2)c(C)c1Br
InChIInChI=1S/C20H25BrN4O2/c1-14-20(21)15(2)25(22-14)13-12-24-11-3-4-18(24)17-8-5-16(6-9-17)7-10-19(26)23-27/h5-10,18,27H,3-4,11-13H2,1-2H3,(H,23,26)/b10-7+
InChIKeyIMPVUSIUGMGSRE-JXMROGBWSA-N
MW433.35 g/mol
LogP3.62
Rot. Bonds6

About (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 87290655) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID87290655
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1nn(CCN2CCCC2c2ccc(/C=C/C(=O)NO)cc2)c(C)c1Br
InChIInChI=1S/C20H25BrN4O2/c1-14-20(21)15(2)25(22-14)13-12-24-11-3-4-18(24)17-8-5-16(6-9-17)7-10-19(26)23-27/h5-10,18,27H,3-4,11-13H2,1-2H3,(H,23,26)/b10-7+
InChIKeyIMPVUSIUGMGSRE-JXMROGBWSA-N
XLogP3.62
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-hydroxy-3-[4-[1-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74960084
3-[4-[(2S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 91597326
3-[4-[1-[2-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 74960086
3-[4-[(2S)-1-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 91470771
N-hydroxy-3-[4-[1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74960087
(E)-3-[4-[1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87290698
3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 76728718
N-hydroxy-3-[4-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74959589
3-[4-[1-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 76728706
(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-[(2S)-1-[2-(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 91355569
(E)-N-hydroxy-3-[4-[(2S)-1-phenacylpyrrolidin-2-yl]phenyl]prop-2-enamide
CID 141249488

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 87290655) is (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is Cc1nn(CCN2CCCC2c2ccc(/C=C/C(=O)NO)cc2)c(C)c1Br.
What is the InChIKey of (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is IMPVUSIUGMGSRE-JXMROGBWSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-14-20(21)15(2)25(22-14)13-12-24-11-3-4-18(24)17-8-5-16(6-9-17)7-10-19(26)23-27/h5-10,18,27H,3-4,11-13H2,1-2H3,(H,23,26)/b10-7+.
What are the key properties of (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 433.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87290655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).