3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide

C16H12BrN3O3 — CID 177374451

IUPAC3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cc(O)ccc1O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H12BrN3O3/c17-10-3-1-9(2-4-10)12-8-14(20-19-12)16(23)18-13-7-11(21)5-6-15(13)22/h1-8,21-22H,(H,18,23)(H,19,20)
InChIKeyZFBIQHNINCPQPT-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.50
Rot. Bonds3

About 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 177374451) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID177374451
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cc(O)ccc1O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H12BrN3O3/c17-10-3-1-9(2-4-10)12-8-14(20-19-12)16(23)18-13-7-11(21)5-6-15(13)22/h1-8,21-22H,(H,18,23)(H,19,20)
InChIKeyZFBIQHNINCPQPT-UHFFFAOYSA-N
XLogP3.50
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030503
3-(4-bromophenyl)-N-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 24531993
3-(4-bromophenyl)-N-cyclopropyl-1H-pyrazole-5-carboxamide
CID 9247830
dimethyl 2-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 51047543
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980
3-(4-bromophenyl)-N-(4-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 45030449
N-(4-bromo-2-methylphenyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 110676567
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030513
N-(2-chloro-5-fluorophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030505
4-phenyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
CID 67343979
3-(4-bromophenyl)-N-(6-pyrazol-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 46554089

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide (CID 177374451) is 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide is O=C(Nc1cc(O)ccc1O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZFBIQHNINCPQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-10-3-1-9(2-4-10)12-8-14(20-19-12)16(23)18-13-7-11(21)5-6-15(13)22/h1-8,21-22H,(H,18,23)(H,19,20).
What are the key properties of 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 374.19 g/mol, XLogP of 3.50, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 177374451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).