5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid

C14H12BrN3O5 — CID 141360589

IUPAC5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn([C@H]2CCOC2)c1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O5/c15-8-1-2-10(12(5-8)18(21)22)13-11(14(19)20)6-16-17(13)9-3-4-23-7-9/h1-2,5-6,9H,3-4,7H2,(H,19,20)/t9-/m0/s1
InChIKeyWONQUJKRYOJYAR-VIFPVBQESA-N
MW382.17 g/mol
LogP2.88
Rot. Bonds4

About 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid

5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid (PubChem CID 141360589) has the molecular formula C14H12BrN3O5 and a molecular weight of 382.17 g/mol. Its IUPAC name is 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid
PubChem CID141360589
Molecular FormulaC14H12BrN3O5
Molecular Weight382.17 g/mol
Exact Mass381.00
IUPAC Name5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn([C@H]2CCOC2)c1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O5/c15-8-1-2-10(12(5-8)18(21)22)13-11(14(19)20)6-16-17(13)9-3-4-23-7-9/h1-2,5-6,9H,3-4,7H2,(H,19,20)/t9-/m0/s1
InChIKeyWONQUJKRYOJYAR-VIFPVBQESA-N
XLogP2.88
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid
CID 130570199
6-(2-methyl-4-pyridinyl)-5-nitro-1-[(3R)-oxolan-3-yl]indazole
CID 171554201
(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 58564430
[(3S)-oxolan-3-yl] 4-bromo-2-nitrobenzoate
CID 96565280
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288
[(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate
CID 96565417
4-bromo-2-(oxolan-3-ylamino)benzoic acid
CID 114907458
N-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline
CID 133415640
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid (CID 141360589) is 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn([C@H]2CCOC2)c1-c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is WONQUJKRYOJYAR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12BrN3O5/c15-8-1-2-10(12(5-8)18(21)22)13-11(14(19)20)6-16-17(13)9-3-4-23-7-9/h1-2,5-6,9H,3-4,7H2,(H,19,20)/t9-/m0/s1.
What are the key properties of 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid?
5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 382.17 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 141360589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).