[4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone

C18H13BrN4O3 — CID 55602262

IUPAC[4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H13BrN4O3/c19-14-10-20-22(11-14)15-3-1-12(2-4-15)18(24)21-8-7-13-9-16(23(25)26)5-6-17(13)21/h1-6,9-11H,7-8H2
InChIKeyCNHAMRLOMYTQJT-UHFFFAOYSA-N
MW413.23 g/mol
LogP3.75
Rot. Bonds3

About [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone

[4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone (PubChem CID 55602262) has the molecular formula C18H13BrN4O3 and a molecular weight of 413.23 g/mol. Its IUPAC name is [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone
PubChem CID55602262
Molecular FormulaC18H13BrN4O3
Molecular Weight413.23 g/mol
Exact Mass412.02
IUPAC Name[4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H13BrN4O3/c19-14-10-20-22(11-14)15-3-1-12(2-4-15)18(24)21-8-7-13-9-16(23(25)26)5-6-17(13)21/h1-6,9-11H,7-8H2
InChIKeyCNHAMRLOMYTQJT-UHFFFAOYSA-N
XLogP3.75
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 55452315
1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone
CID 62873582
2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
CID 7155300
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161630
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55772974
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
1-[1-(4-bromobenzoyl)-2,3-dihydroindol-5-yl]ethanone
CID 110737345
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone (CID 55602262) is [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone is O=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone?
The InChIKey is CNHAMRLOMYTQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O3/c19-14-10-20-22(11-14)15-3-1-12(2-4-15)18(24)21-8-7-13-9-16(23(25)26)5-6-17(13)21/h1-6,9-11H,7-8H2.
What are the key properties of [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone?
[4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone has a molecular weight of 413.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 55602262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).