N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide

C21H23BrN4O2 — CID 166177211

IUPACN-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide
SMILESBr.O=C(NO)c1ccc(Cn2cc(CN[C@@H]3C[C@H]3c3ccccc3)cn2)cc1
InChIInChI=1S/C21H22N4O2.BrH/c26-21(24-27)18-8-6-15(7-9-18)13-25-14-16(12-23-25)11-22-20-10-19(20)17-4-2-1-3-5-17;/h1-9,12,14,19-20,22,27H,10-11,13H2,(H,24,26);1H/t19-,20+;/m0./s1
InChIKeyVYVGGNXALTUECS-CMXBXVFLSA-N
MW443.35 g/mol
LogP3.27
Rot. Bonds7

About N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide

N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide (PubChem CID 166177211) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide.

Molecular Properties

Compound NameN-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide
PubChem CID166177211
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC NameN-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide
SMILESBr.O=C(NO)c1ccc(Cn2cc(CN[C@@H]3C[C@H]3c3ccccc3)cn2)cc1
InChIInChI=1S/C21H22N4O2.BrH/c26-21(24-27)18-8-6-15(7-9-18)13-25-14-16(12-23-25)11-22-20-10-19(20)17-4-2-1-3-5-17;/h1-9,12,14,19-20,22,27H,10-11,13H2,(H,24,26);1H/t19-,20+;/m0./s1
InChIKeyVYVGGNXALTUECS-CMXBXVFLSA-N
XLogP3.27
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.27
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-((1H-pyrazol-1-yl)methyl)-N-hydroxybenzamide
CID 60164723
N-hydroxy-7-[1-[(4-phenylphenyl)methyl]pyrazol-3-yl]heptanamide
CID 72195459
N-hydroxy-6-[1-[(4-phenylphenyl)methyl]pyrazol-3-yl]hexanamide
CID 72195460
N-hydroxy-5-[1-[(3-phenylphenyl)methyl]pyrazol-4-yl]pentanamide
CID 118714367
N-hydroxy-5-[1-[(4-phenylphenyl)methyl]pyrazol-3-yl]pentanamide
CID 118714377
Nalpha-Benzoyl-N-(cyanomethyl)-3-(1-methyl-1H-pyrazol-4-yl)-L-phenylalaninamide
CID 45268499
5-(1-benzyl-3-phenylpyrazol-4-yl)-N-hydroxypentanamide
CID 118714384
N-[1-(hydroxyamino)-3-[4-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 127026518
N-[2-(hydroxyamino)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 127039576
N-(1-methylpiperidin-4-yl)-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145967934
N-cyclohexyl-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145969234
CID 145969582
CID 145969582

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide?
The IUPAC name of N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide (CID 166177211) is N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide.
What is the SMILES notation for N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide?
The canonical SMILES for N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide is Br.O=C(NO)c1ccc(Cn2cc(CN[C@@H]3C[C@H]3c3ccccc3)cn2)cc1.
What is the InChIKey of N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide?
The InChIKey is VYVGGNXALTUECS-CMXBXVFLSA-N. The full InChI is InChI=1S/C21H22N4O2.BrH/c26-21(24-27)18-8-6-15(7-9-18)13-25-14-16(12-23-25)11-22-20-10-19(20)17-4-2-1-3-5-17;/h1-9,12,14,19-20,22,27H,10-11,13H2,(H,24,26);1H/t19-,20+;/m0./s1.
What are the key properties of N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide?
N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide has a molecular weight of 443.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide is sourced from PubChem (CID 166177211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).