4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide

C20H19F3N4O2 — CID 174869650

IUPAC4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide
SMILESNCc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)18-11-17(15-5-3-14(12-24)4-6-15)25-27(18)10-9-13-1-7-16(8-2-13)19(28)26-29/h1-8,11,29H,9-10,12,24H2,(H,26,28)
InChIKeyXFZMSJZNMJPJPI-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide

4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide (PubChem CID 174869650) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide
PubChem CID174869650
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide
SMILESNCc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)18-11-17(15-5-3-14(12-24)4-6-15)25-27(18)10-9-13-1-7-16(8-2-13)19(28)26-29/h1-8,11,29H,9-10,12,24H2,(H,26,28)
InChIKeyXFZMSJZNMJPJPI-UHFFFAOYSA-N
XLogP3.39
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[4-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 174870339
4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522437
4-(aminomethyl)-N-[3-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 165436567
[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone
CID 58955857
4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]aniline
CID 89018490
3-[4-(hydroxycarbamoyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 91058519
4-(aminomethyl)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide
CID 119316502
4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522483
4-(aminomethyl)-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 103796977
1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanone
CID 115093201
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
4-(aminomethyl)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide;hydrochloride
CID 119316501

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide?
The IUPAC name of 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide (CID 174869650) is 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide is NCc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1.
What is the InChIKey of 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide?
The InChIKey is XFZMSJZNMJPJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)18-11-17(15-5-3-14(12-24)4-6-15)25-27(18)10-9-13-1-7-16(8-2-13)19(28)26-29/h1-8,11,29H,9-10,12,24H2,(H,26,28).
What are the key properties of 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide?
4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide has a molecular weight of 404.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-N-hydroxybenzamide is sourced from PubChem (CID 174869650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).