(E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide

C21H28N4O2 — CID 51001385

IUPAC(E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCc1nn(C)c(C)c1C[C@H]1CCCN1Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H28N4O2/c1-15-20(16(2)24(3)22-15)13-19-5-4-12-25(19)14-18-8-6-17(7-9-18)10-11-21(26)23-27/h6-11,19,27H,4-5,12-14H2,1-3H3,(H,23,26)/b11-10+/t19-/m1/s1
InChIKeyDJXRYOWGWDYTEF-GNISGLHKSA-N
MW368.48 g/mol
LogP2.76
Rot. Bonds6

About (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 51001385) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID51001385
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCc1nn(C)c(C)c1C[C@H]1CCCN1Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H28N4O2/c1-15-20(16(2)24(3)22-15)13-19-5-4-12-25(19)14-18-8-6-17(7-9-18)10-11-21(26)23-27/h6-11,19,27H,4-5,12-14H2,1-3H3,(H,23,26)/b11-10+/t19-/m1/s1
InChIKeyDJXRYOWGWDYTEF-GNISGLHKSA-N
XLogP2.76
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.76
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

(E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 51001464
N-hydroxy-3-[4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123731300
(E)-N-hydroxy-3-[4-[[(2R)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 51001465
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-(3,4,5-trimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74960084
(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87290655
3-[4-[1-[2-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 74960086
(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 109375335
N-hydroxy-3-[4-[[(2S)-2-(1H-indole-3-carbonyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123770791
methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
CID 58183044
3-[4-[(2S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 91597326
(E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58183013

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide (CID 51001385) is (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide is Cc1nn(C)c(C)c1C[C@H]1CCCN1Cc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is DJXRYOWGWDYTEF-GNISGLHKSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-20(16(2)24(3)22-15)13-19-5-4-12-25(19)14-18-8-6-17(7-9-18)10-11-21(26)23-27/h6-11,19,27H,4-5,12-14H2,1-3H3,(H,23,26)/b11-10+/t19-/m1/s1.
What are the key properties of (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 368.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[(2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 51001385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).