1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol

C12H12BrFN4O3 — CID 65435926

IUPAC1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C12H12BrFN4O3/c13-11-2-1-8(3-12(11)14)15-5-10(19)7-17-6-9(4-16-17)18(20)21/h1-4,6,10,15,19H,5,7H2
InChIKeyUEWDIHSOPASSBW-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.17
Rot. Bonds6

About 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 65435926) has the molecular formula C12H12BrFN4O3 and a molecular weight of 359.16 g/mol. Its IUPAC name is 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID65435926
Molecular FormulaC12H12BrFN4O3
Molecular Weight359.16 g/mol
Exact Mass358.01
IUPAC Name1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C12H12BrFN4O3/c13-11-2-1-8(3-12(11)14)15-5-10(19)7-17-6-9(4-16-17)18(20)21/h1-4,6,10,15,19H,5,7H2
InChIKeyUEWDIHSOPASSBW-UHFFFAOYSA-N
XLogP2.17
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.17
H-Bond Donors ≤ 52
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

1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[(1,3-dimethylpyrazol-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102805416
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 65435926) is 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNc2ccc(Br)c(F)c2)c1.
What is the InChIKey of 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is UEWDIHSOPASSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O3/c13-11-2-1-8(3-12(11)14)15-5-10(19)7-17-6-9(4-16-17)18(20)21/h1-4,6,10,15,19H,5,7H2.
What are the key properties of 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 359.16 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 65435926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).