3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide

C12H13BrN4O — CID 166079080

IUPAC3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide
SMILESNNC(=O)CC(c1cccc(Br)c1)n1cccn1
InChIInChI=1S/C12H13BrN4O/c13-10-4-1-3-9(7-10)11(8-12(18)16-14)17-6-2-5-15-17/h1-7,11H,8,14H2,(H,16,18)
InChIKeyBZVCPRCWIIOHBK-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.62
Rot. Bonds4

About 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide

3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide (PubChem CID 166079080) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide
PubChem CID166079080
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide
SMILESNNC(=O)CC(c1cccc(Br)c1)n1cccn1
InChIInChI=1S/C12H13BrN4O/c13-10-4-1-3-9(7-10)11(8-12(18)16-14)17-6-2-5-15-17/h1-7,11H,8,14H2,(H,16,18)
InChIKeyBZVCPRCWIIOHBK-UHFFFAOYSA-N
XLogP1.62
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(3-bromophenyl)-3-pyrazol-1-ylbutanamide
CID 92708090
2-(3-bromophenyl)propanehydrazide
CID 116843936
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate
CID 143426797
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
3-phenyl-3-pyrazol-1-ylpropanimidamide
CID 62778282
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
sodium 3-amino-3-(3-bromophenyl)propanoate
CID 23674479
2-(3-bromophenyl)-2-(propanoylamino)acetic acid
CID 82094115
(3R)-N-(3-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708082
4-(3-bromophenyl)-4-piperidin-1-ylbutan-2-one
CID 82135319
5-bromo-1-chloro-2,3-dihydro-1H-indene;methyl 3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate;methyl 3-(4-hydroxyphenyl)-3-pyrazol-1-ylpropanoate
CID 157365276

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide?
The IUPAC name of 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide (CID 166079080) is 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide.
What is the SMILES notation for 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide?
The canonical SMILES for 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide is NNC(=O)CC(c1cccc(Br)c1)n1cccn1.
What is the InChIKey of 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide?
The InChIKey is BZVCPRCWIIOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c13-10-4-1-3-9(7-10)11(8-12(18)16-14)17-6-2-5-15-17/h1-7,11H,8,14H2,(H,16,18).
What are the key properties of 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide?
3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide has a molecular weight of 309.17 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide is sourced from PubChem (CID 166079080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).