3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C21H27FN4O2 — CID 76717814

IUPAC3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1nn(C)c(C)c1CC1CC(F)CN1Cc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C21H27FN4O2/c1-14-20(15(2)25(3)23-14)11-19-10-18(22)13-26(19)12-17-6-4-16(5-7-17)8-9-21(27)24-28/h4-9,18-19,28H,10-13H2,1-3H3,(H,24,27)
InChIKeyOWAHSCPFLHZFSS-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.71
Rot. Bonds6

About 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 76717814) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID76717814
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1nn(C)c(C)c1CC1CC(F)CN1Cc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C21H27FN4O2/c1-14-20(15(2)25(3)23-14)11-19-10-18(22)13-26(19)12-17-6-4-16(5-7-17)8-9-21(27)24-28/h4-9,18-19,28H,10-13H2,1-3H3,(H,24,27)
InChIKeyOWAHSCPFLHZFSS-UHFFFAOYSA-N
XLogP2.71
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.71
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-[4-[1-[2-(3,5-diethyl-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87290562
3-(2-fluorophenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acrylamide
CID 1224573
4-[[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 145967593
N-hydroxy-4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 145967698
N-hydroxy-4-[[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzamide
CID 145967832
N-hydroxy-4-[[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]methyl]benzamide
CID 145969789
N-hydroxy-4-[[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzamide
CID 145969996
N-hydroxy-4-[[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]methyl]benzamide
CID 145987492
N-hydroxy-4-[2-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 145989487
4-[[5-(4-fluorophenyl)-3-propylpyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 145967851
4-[[3-ethyl-5-(4-fluorophenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 145968087
4-[[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 145968985

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 76717814) is 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is Cc1nn(C)c(C)c1CC1CC(F)CN1Cc1ccc(C=CC(=O)NO)cc1.
What is the InChIKey of 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is OWAHSCPFLHZFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14-20(15(2)25(3)23-14)11-19-10-18(22)13-26(19)12-17-6-4-16(5-7-17)8-9-21(27)24-28/h4-9,18-19,28H,10-13H2,1-3H3,(H,24,27).
What are the key properties of 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 386.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76717814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).